data_[Ca12Bi4P4]
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 [Pnma]
_cell_length_a [7.8103]
_cell_length_b [10.7525]
_cell_length_c [7.5481]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ca3BiP]
_chemical_formula_sum '[Ca12 Bi4 P4]'
_cell_volume [633.8960]
_cell_formula_units_Z [4]
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  0.1994  0.5477  0.8026  1.0
  Ca  Ca1  4  0.0337  0.7500  0.4074  1.0
  Bi  Bi2  4  0.0577  0.2500  0.0145  1.0
  P  P3  4  0.0000  0.0000  0.5000  1.0
]