data_global
_chemical_name_mineral 'Melilite'
loop_
_publ_author_name
'Bindi L'
'Bonazzi P'
_journal_name_full 'Physics and Chemistry of Minerals'
_journal_volume 32 
_journal_year 2005
_journal_page_first 89
_journal_page_last 96
_publ_section_title
;
 Incommensurate-normal phase transition in natural melilite:
 an in situ high-temperature X-ray single-crystal study
 Sample: San Venanzo, Italy; T = 773 K
 Note: xO1 and yO1 corrected by authors
;
_database_code_amcsd 0008962
_chemical_formula_sum 'Ca1.87 Na.1 Sr.02 K.02 Mg.96 Al.09 Si1.98 O7'
_cell_length_a 7.879
_cell_length_b 7.879
_cell_length_c 5.032
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 312.380
_exptl_crystal_density_diffrn      2.904
_symmetry_space_group_name_H-M 'P -4 21 m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2-y,1/2-x,z'
  'y,-x,-z'
  '1/2-x,1/2+y,-z'
  '-x,-y,z'
  '1/2+y,1/2+x,z'
  '-y,x,-z'
  '1/2+x,1/2-y,-z'
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   0.33170   0.16830   0.50580   0.93500   0.04820
NaX   0.33170   0.16830   0.50580   0.05000   0.04820
SrX   0.33170   0.16830   0.50580   0.01000   0.04820
KX   0.33170   0.16830   0.50580   0.01000   0.04820
MgT1   0.00000   0.00000   0.00000   0.96000   0.03610
AlT1   0.00000   0.00000   0.00000   0.07000   0.03610
SiT2   0.13970   0.36030   0.93510   0.99000   0.03370
AlT2   0.13970   0.36030   0.93510   0.01000   0.03370
O1   0.50000   0.00000   0.17950   1.00000   0.05070
O2   0.14120   0.35880   0.25270   1.00000   0.05580
O3   0.07990   0.18720   0.78720   1.00000   0.04850