data_[Zr6Cu1Bi2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Cu  1.9000  1.3500  0.8200
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.8541]
_cell_length_b [7.8541]
_cell_length_c [3.8406]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Zr6CuBi2]
_chemical_formula_sum '[Zr6 Cu1 Bi2]'
_cell_volume [205.1706]
_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
[
  Zr  Zr0  3  0.0000  0.2375  0.0000  1.0
  Zr  Zr1  3  0.0000  0.6057  0.5000  1.0
  Cu  Cu2  1  0.0000  0.0000  0.5000  1.0
  Bi  Bi3  2  0.3333  0.6667  0.0000  1.0
]