data_[Ca4Ni4Bi4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ni  1.9100  1.3500  0.7400
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.3129]
_cell_length_b [4.2926]
_cell_length_c [5.6769]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.8785]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaNiBi]
_chemical_formula_sum '[Ca4 Ni4 Bi4]'
_cell_volume [295.6004]
_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  0.1283  0.0000  0.3073  1
  Ni  Ni1  4  0.2194  0.0000  0.8800  1
  Bi  Bi2  4  0.1009  0.5000  0.7778  1
]