data_global
_chemical_name_mineral 'Melanite'
loop_
_publ_author_name
'Quartieri S'
'Boscherini F'
'Chaboy J'
'Dalconi M C'
'Oberti R'
'Zanetti A'
_journal_name_full 'Physics and Chemistry of Minerals'
_journal_volume 29 
_journal_year 2002
_journal_page_first 495
_journal_page_last 502
_publ_section_title
;
 Characterization of trace Nd and Ce site preference and coordination in natural
 melanites: a combined X-ray diffraction and high-energy XAFS study
 Sample: A204
;
_database_code_amcsd 0008658
_chemical_formula_sum 'Ca2.912 Na.025 Zr.039 Y.007 Ce.003 Nd.003 Al.28 Fe1.336 Mn.019 Mg.146 Si2.337 Ti.889 O12'
_cell_length_a 12.124
_cell_length_b 12.124
_cell_length_c 12.124
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1782.123
_exptl_crystal_density_diffrn      3.800
_symmetry_space_group_name_H-M 'I a -3 d'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  'z,1/2-x,1/2+y'
  '1/2+z,-x,+y'
  '-y,1/2+z,1/2-x'
  '1/2-y,+z,-x'
  'x,1/2-y,1/2+z'
  '1/2+x,-y,+z'
  '-z,1/2+x,1/2-y'
  '1/2-z,+x,-y'
  'y,1/2-z,1/2+x'
  '1/2+y,-z,+x'
  '-x,1/2+y,1/2-z'
  '1/2-x,+y,-z'
  '3/4+x,1/4-z,3/4-y'
  '1/4+x,3/4-z,1/4-y'
  '3/4-z,1/4+y,3/4+x'
  '1/4-z,3/4+y,1/4+x'
  '3/4+y,1/4-x,3/4-z'
  '1/4+y,3/4-x,1/4-z'
  '3/4-x,1/4+z,3/4+y'
  '1/4-x,3/4+z,1/4+y'
  '3/4+z,1/4-y,3/4-x'
  '1/4+z,3/4-y,1/4-x'
  '3/4-y,1/4+x,3/4+z'
  '1/4-y,3/4+x,1/4+z'
  '1/4+x,1/4+z,1/4+y'
  '3/4+x,3/4+z,3/4+y'
  '1/4-z,1/4-y,1/4-x'
  '3/4-z,3/4-y,3/4-x'
  '1/4+y,1/4+x,1/4+z'
  '3/4+y,3/4+x,3/4+z'
  '1/4-x,1/4-z,1/4-y'
  '3/4-x,3/4-z,3/4-y'
  '1/4+z,1/4+y,1/4+x'
  '3/4+z,3/4+y,3/4+x'
  '1/4-y,1/4-x,1/4-z'
  '3/4-y,3/4-x,3/4-z'
  '1/2+z,x,1/2-y'
  '+z,1/2+x,-y'
  '1/2-y,-z,1/2+x'
  '-y,1/2-z,+x'
  '1/2+x,y,1/2-z'
  '+x,1/2+y,-z'
  '1/2-z,-x,1/2+y'
  '-z,1/2-x,+y'
  '1/2+y,z,1/2-x'
  '+y,1/2+z,-x'
  '1/2-x,-y,1/2+z'
  '-x,1/2-y,+z'
  '1/2-z,1/2+x,y'
  '-z,+x,1/2+y'
  '1/2+y,1/2-z,-x'
  '+y,-z,1/2-x'
  '1/2-x,1/2+y,z'
  '-x,+y,1/2+z'
  '1/2+z,1/2-x,-y'
  '+z,-x,1/2-y'
  '1/2-y,1/2+z,x'
  '-y,+z,1/2+x'
  '1/2+x,1/2-y,-z'
  '+x,-y,1/2-z'
  '3/4-x,3/4+z,1/4-y'
  '1/4-x,1/4+z,3/4-y'
  '3/4+z,3/4-y,1/4+x'
  '1/4+z,1/4-y,3/4+x'
  '3/4-y,3/4+x,1/4-z'
  '1/4-y,1/4+x,3/4-z'
  '3/4+x,3/4-z,1/4+y'
  '1/4+x,1/4-z,3/4+y'
  '3/4-z,3/4+y,1/4-x'
  '1/4-z,1/4+y,3/4-x'
  '3/4+y,3/4-x,1/4+z'
  '1/4+y,1/4-x,3/4+z'
  '1/4-x,3/4-z,3/4+y'
  '3/4-x,1/4-z,1/4+y'
  '1/4+z,3/4+y,3/4-x'
  '3/4+z,1/4+y,1/4-x'
  '1/4-y,3/4-x,3/4+z'
  '3/4-y,1/4-x,1/4+z'
  '1/4+x,3/4+z,3/4-y'
  '3/4+x,1/4+z,1/4-y'
  '1/4-z,3/4-y,3/4+x'
  '3/4-z,1/4-y,1/4+x'
  '1/4+y,3/4+x,3/4-z'
  '3/4+y,1/4+x,1/4-z'
  '-z,-x,-y'
  '1/2-z,1/2-x,1/2-y'
  'y,z,x'
  '1/2+y,1/2+z,1/2+x'
  '-x,-y,-z'
  '1/2-x,1/2-y,1/2-z'
  'z,x,y'
  '1/2+z,1/2+x,1/2+y'
  '-y,-z,-x'
  '1/2-y,1/2-z,1/2-x'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
CaX   0.12500   0.00000   0.25000   0.97070   0.00950
NaX   0.12500   0.00000   0.25000   0.00830   0.00950
ZrX   0.12500   0.00000   0.25000   0.01300   0.00950
SrX   0.12500   0.00000   0.25000   0.00030   0.00950
YX   0.12500   0.00000   0.25000   0.00230   0.00950
CeX   0.12500   0.00000   0.25000   0.00100   0.00950
NdX   0.12500   0.00000   0.25000   0.00100   0.00950
SmX   0.12500   0.00000   0.25000   0.00030   0.00950
GdX   0.12500   0.00000   0.25000   0.00030   0.00950
DyX   0.12500   0.00000   0.25000   0.00030   0.00950
AlY   0.00000   0.00000   0.00000   0.14000   0.00697
FeY   0.00000   0.00000   0.00000   0.66800   0.00697
MnY   0.00000   0.00000   0.00000   0.00950   0.00697
MgY   0.00000   0.00000   0.00000   0.07300   0.00697
SiZ   0.37500   0.00000   0.25000   0.77900   0.00633
TiZ   0.37500   0.00000   0.25000   0.29630   0.00633
O   0.03770   0.04810   0.65360   1.00000   0.01216
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
CaX 0.00670 0.01117 0.01117 0.00000 0.00000 0.00298
NaX 0.00670 0.01117 0.01117 0.00000 0.00000 0.00298
ZrX 0.00670 0.01117 0.01117 0.00000 0.00000 0.00298
SrX 0.00670 0.01117 0.01117 0.00000 0.00000 0.00298
YX 0.00670 0.01117 0.01117 0.00000 0.00000 0.00298
CeX 0.00670 0.01117 0.01117 0.00000 0.00000 0.00298
NdX 0.00670 0.01117 0.01117 0.00000 0.00000 0.00298
SmX 0.00670 0.01117 0.01117 0.00000 0.00000 0.00298
GdX 0.00670 0.01117 0.01117 0.00000 0.00000 0.00298
DyX 0.00670 0.01117 0.01117 0.00000 0.00000 0.00298
AlY 0.00670 0.00670 0.00670 0.00000 0.00000 0.00000
FeY 0.00670 0.00670 0.00670 0.00000 0.00000 0.00000
MnY 0.00670 0.00670 0.00670 0.00000 0.00000 0.00000
MgY 0.00670 0.00670 0.00670 0.00000 0.00000 0.00000
SiZ 0.00521 0.00670 0.00670 0.00000 0.00000 0.00000
TiZ 0.00521 0.00670 0.00670 0.00000 0.00000 0.00000
O 0.01489 0.01117 0.01043 -0.00223 0.00298 -0.00074