data_[Zr12In4Bi2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  In  1.7800  1.5500  0.9400
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [8.8015]
_cell_length_b [9.3105]
_cell_length_c [5.1267]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Zr6In2Bi]
_chemical_formula_sum '[Zr12 In4 Bi2]'
_cell_volume [420.1185]
_cell_formula_units_Z [2]
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  4  0.0010  0.8333  0.0000  1.0
  Zr  Zr1  4  0.1649  0.5864  0.5000  1.0
  Zr  Zr2  4  0.1665  0.9229  0.5000  1.0
  In  In3  4  0.1664  0.2507  0.5000  1.0
  Bi  Bi4  2  0.0000  0.5000  0.0000  1.0
]