data_[Ca12Bi6P2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Bi  2.0200  1.6000  1.0350
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.6204]
_cell_length_b [7.7559]
_cell_length_c [8.0179]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.9367]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca6Bi3P]
_chemical_formula_sum '[Ca12 Bi6 P2]'
_cell_volume [710.8597]
_cell_formula_units_Z [2]
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
[
  Ca  Ca0  8  0.0765  0.2540  0.3422  1.0
  Ca  Ca1  4  0.2341  0.5000  0.8529  1.0
  Bi  Bi2  4  0.2442  0.0000  0.7274  1.0
  Bi  Bi3  2  0.0000  0.0000  0.0000  1.0
  P  P4  2  0.0000  0.5000  0.5000  1.0
]