data_[Ca6Bi2P6]
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 [Amm2]
_cell_length_a [20.5487]
_cell_length_b [4.5524]
_cell_length_c [10.2349]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Ca3BiP3]
_chemical_formula_sum '[Ca6 Bi2 P6]'
_cell_volume [957.4423]
_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  4  0.1350  0.0000  0.7091  1
  Ca  Ca1  2  0.0000  0.0000  0.1392  1
  Bi  Bi2  2  0.0000  0.0000  0.4453  1
  P  P3  4  0.1223  0.0000  0.0214  1
  P  P4  2  0.0000  0.0000  0.7794  1
]