data_[Ca6Bi2P2]
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 [P-1]
_cell_length_a [5.3101]
_cell_length_b [7.7677]
_cell_length_c [8.2115]
_cell_angle_alpha [111.4465]
_cell_angle_beta [103.2176]
_cell_angle_gamma [94.9254]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca3BiP]
_chemical_formula_sum '[Ca6 Bi2 P2]'
_cell_volume [301.4867]
_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  2  0.1541  0.7870  0.4728  1.0
  Ca  Ca1  2  0.4096  0.5639  0.7342  1.0
  Ca  Ca2  1  0.0000  0.0000  0.0000  1.0
  Ca  Ca3  1  0.0000  0.5000  0.0000  1.0
  Bi  Bi4  2  0.4144  0.1824  0.8065  1.0
  P  P5  2  0.1039  0.3679  0.3051  1.0
]