data_global
_chemical_name_mineral 'Melilite'
loop_
_publ_author_name
'Louisnathan S J'
_journal_name_full 'Zeitschrift fur Kristallographie'
_journal_volume 131 
_journal_year 1970
_journal_page_first 314
_journal_page_last 321
_publ_section_title
;
 The crystal structure of synthetic soda melilite, CaNaAlSi2O7
;
_database_code_amcsd 0010711
_chemical_compound_source 'Synthetic'
_chemical_formula_sum '(Ca Na) Al Si2 O7'
_cell_length_a 7.6344
_cell_length_b 7.6344
_cell_length_c 5.0513
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 294.410
_exptl_crystal_density_diffrn      2.913
_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
Ca   0.33990   0.16010   0.51340   0.50000
Na   0.33990   0.16010   0.51340   0.50000
Al   0.00000   0.00000   0.00000   1.00000
Si   0.14160   0.35840   0.95310   1.00000
O1   0.50000   0.00000   0.16870   1.00000
O2   0.14280   0.35720   0.26520   1.00000
O3   0.08520   0.17470   0.81200   1.00000
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
Ca 0.01476 0.01476 0.00918 0.00443 0.00176 -0.00176
Na 0.01476 0.01476 0.00918 0.00443 0.00176 -0.00176
Al 0.00531 0.00531 0.00608 0.00000 0.00000 0.00000
Si 0.00266 0.00266 0.00129 -0.00089 -0.00039 0.00039
O1 0.01004 0.01004 0.00439 -0.00679 0.00000 0.00000
O2 0.02185 0.02185 0.00969 0.00207 -0.00234 0.00234
O3 0.01329 0.01033 0.00763 -0.00384 0.00254 0.00195