data_[Ca3Ga3Bi6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ga  1.8100  1.3000  0.7600
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.0963]
_cell_length_b [5.0963]
_cell_length_c [17.8430]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CaGaBi2]
_chemical_formula_sum '[Ca3 Ga3 Bi6]'
_cell_volume [401.3367]
_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  0.0000  0.6733  1
  Ga  Ga1  3  0.0000  0.0000  0.4935  1
  Bi  Bi2  3  0.0000  0.0000  0.0819  1
  Bi  Bi3  3  0.0000  0.0000  0.2513  1
]