data_[Ca20Bi8As8]
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
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [15.9485]
_cell_length_b [8.4022]
_cell_length_c [7.9692]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ca5(BiAs)2]
_chemical_formula_sum '[Ca20 Bi8 As8]'
_cell_volume [1067.8872]
_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  16  0.1184  0.1585  0.3510  1
  Ca  Ca1  4  0.0000  0.0000  0.0000  1
  Bi  Bi2  8  0.2144  0.0000  0.0000  1
  As  As3  8  0.0000  0.1530  0.6575  1
]