data_[Ce1Ni1Bi1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Ni  1.9100  1.3500  0.7400
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.4173]
_cell_length_b [4.4173]
_cell_length_c [4.2554]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [CeNiBi]
_chemical_formula_sum '[Ce1 Ni1 Bi1]'
_cell_volume [71.9101]
_cell_formula_units_Z [1]
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
[
  Ce  Ce0  1  0.6667  0.3333  0.3773  1
  Ni  Ni1  1  0.0000  0.0000  0.7409  1
  Bi  Bi2  1  0.3333  0.6667  0.8818  1
]