data_[Zr36Ga3Bi18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ga  1.8100  1.3000  0.7600
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.2340]
_cell_length_b [12.2340]
_cell_length_c [11.4844]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Zr12GaBi6]
_chemical_formula_sum '[Zr36 Ga3 Bi18]'
_cell_volume [1488.5940]
_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
[
  Zr  Zr0  18  0.0339  0.1683  0.3812  1
  Zr  Zr1  18  0.0715  0.1870  0.8489  1
  Ga  Ga2  3  0.0000  0.0000  0.0000  1
  Bi  Bi3  18  0.0235  0.4063  0.2959  1
]