data_[Ca4In4Bi4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  In  1.7800  1.5500  0.9400
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.0387]
_cell_length_b [4.5926]
_cell_length_c [9.3411]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CaInBi]
_chemical_formula_sum '[Ca4 In4 Bi4]'
_cell_volume [387.7573]
_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  0.0781  0.7500  0.1846  1.0
  In  In1  4  0.1051  0.7500  0.5394  1.0
  Bi  Bi2  4  0.1985  0.7500  0.8479  1.0
]