data_global
_amcsd_formula_title 'Ca10(PO4)6Se'
loop_
_publ_author_name
'Henning P A'
'Adolfsson E'
'Grins J'
_journal_name_full 'Zeitschrift fur Kristallographie'
_journal_volume 215 
_journal_year 2000
_journal_page_first 226
_journal_page_last 230
_publ_section_title
;
 The chalcogenide phosphate apatites Ca10(PO4)6S, Sr10(PO4)6S, Ba10(PO4)6S and Ca10(PO4)6Se
;
_database_code_amcsd 0019724
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ca10 P6 O24 Se'
_cell_length_a 9.5007
_cell_length_b 9.5007
_cell_length_c 6.8406
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 534.732
_exptl_crystal_density_diffrn      3.259
_symmetry_space_group_name_H-M 'P -3'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'y,-x+y,-z'
  '-x+y,-x,z'
  '-x,-y,-z'
  '-y,x-y,z'
  'x-y,x,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca11   0.33333   0.66667   0.02210   0.00350
Ca12   0.33333   0.66667   0.50980   0.00350
Ca2   0.24970   0.98640   0.25000   0.00350
P   0.40010   0.37120   0.24760   0.00780
O1   0.32570   0.48710   0.25050   0.00900
O2   0.58550   0.46850   0.19260   0.00900
O31   0.30230   0.23400   0.09520   0.00900
O32   0.39200   0.29180   0.44680   0.00900
Se   0.00000   0.00000   0.50000   0.00540