data_[Ca6Bi3]
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
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [8.5843]
_cell_length_b [8.5843]
_cell_length_c [4.6118]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Ca2Bi]
_chemical_formula_sum '[Ca6 Bi3]'
_cell_volume [294.3158]
_cell_formula_units_Z [3]
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  3  0.0000  0.2626  0.5000  1
  Ca  Ca1  3  0.0000  0.5937  0.0000  1
  Bi  Bi2  2  0.3333  0.6667  0.5000  1
  Bi  Bi3  1  0.0000  0.0000  0.0000  1
]