data_[Ca20Bi8P4Cl4]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.5029]
_cell_length_b [18.4155]
_cell_length_c [13.3047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ca5Bi2PCl]
_chemical_formula_sum '[Ca20 Bi8 P4 Cl4]'
_cell_volume [1103.2848]
_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  4  0.0000  0.0649  0.0695  1.0
  Ca  Ca1  4  0.0000  0.2793  0.6495  1.0
  Ca  Ca2  4  0.0000  0.3079  0.3667  1.0
  Ca  Ca3  4  0.0000  0.3596  0.0008  1.0
  Ca  Ca4  4  0.0000  0.4945  0.7736  1.0
  Bi  Bi5  4  0.0000  0.1052  0.6885  1.0
  Bi  Bi6  4  0.0000  0.1331  0.2983  1.0
  P  P7  4  0.0000  0.2075  0.0042  1.0
  Cl  Cl8  4  0.0000  0.4758  0.4729  1.0
]