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: V19
;
_database_code_amcsd 0008659
_chemical_formula_sum 'Ca2.892 Na.04 Zr.028 V.006 Al.196 Fe1.391 Mn.024 Mg.129 Si2.465 Ti.826 O12'
_cell_length_a 12.127
_cell_length_b 12.127
_cell_length_c 12.127
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1783.447
_exptl_crystal_density_diffrn      3.785
_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   0.96400   0.01089
NaX   0.12500   0.00000   0.25000   0.01330   0.01089
ZrX   0.12500   0.00000   0.25000   0.00930   0.01089
VX   0.12500   0.00000   0.25000   0.00200   0.01089
YX   0.12500   0.00000   0.25000   0.00030   0.01089
CeX   0.12500   0.00000   0.25000   0.00030   0.01089
NdX   0.12500   0.00000   0.25000   0.00030   0.01089
AlY   0.00000   0.00000   0.00000   0.09800   0.00811
FeY   0.00000   0.00000   0.00000   0.69550   0.00811
MnY   0.00000   0.00000   0.00000   0.01200   0.00811
MgY   0.00000   0.00000   0.00000   0.06450   0.00811
SiZ   0.37500   0.00000   0.25000   0.82170   0.00975
TiZ   0.37500   0.00000   0.25000   0.27530   0.00975
O   0.03770   0.04740   0.65360   1.00000   0.01406
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 0.00894 0.01192 0.01192 0.00000 0.00000 0.00298
NaX 0.00894 0.01192 0.01192 0.00000 0.00000 0.00298
ZrX 0.00894 0.01192 0.01192 0.00000 0.00000 0.00298
VX 0.00894 0.01192 0.01192 0.00000 0.00000 0.00298
YX 0.00894 0.01192 0.01192 0.00000 0.00000 0.00298
CeX 0.00894 0.01192 0.01192 0.00000 0.00000 0.00298
NdX 0.00894 0.01192 0.01192 0.00000 0.00000 0.00298
AlY 0.00820 0.00820 0.00820 0.00000 0.00000 0.00000
FeY 0.00820 0.00820 0.00820 0.00000 0.00000 0.00000
MnY 0.00820 0.00820 0.00820 0.00000 0.00000 0.00000
MgY 0.00820 0.00820 0.00820 0.00000 0.00000 0.00000
SiZ 0.00894 0.00969 0.00969 0.00000 0.00000 0.00000
TiZ 0.00894 0.00969 0.00969 0.00000 0.00000 0.00000
O 0.01788 0.01118 0.01267 -0.00224 0.00298 -0.00075