data_[Cu30Bi2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.0993]
_cell_length_b [2.6675]
_cell_length_c [40.7637]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0348]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Cu15Bi]
_chemical_formula_sum '[Cu30 Bi2]'
_cell_volume [554.4859]
_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
[
  Cu  Cu0  2  0.1246  0.7500  0.1071  1
  Cu  Cu1  2  0.1249  0.7500  0.8504  1
  Cu  Cu2  2  0.1250  0.7500  0.9358  1
  Cu  Cu3  2  0.1251  0.7500  0.7657  1
  Cu  Cu4  2  0.1252  0.7500  0.6830  1
  Cu  Cu5  2  0.1253  0.7500  0.1915  1
  Cu  Cu6  2  0.1254  0.7500  0.0214  1
  Cu  Cu7  2  0.1325  0.7500  0.2770  1
  Cu  Cu8  2  0.3746  0.2500  0.8928  1
  Cu  Cu9  2  0.3749  0.2500  0.1495  1
  Cu  Cu10  2  0.3750  0.2500  0.0644  1
  Cu  Cu11  2  0.3752  0.2500  0.2336  1
  Cu  Cu12  2  0.3754  0.2500  0.8086  1
  Cu  Cu13  2  0.3754  0.2500  0.9785  1
  Cu  Cu14  2  0.3822  0.2500  0.7230  1
  Bi  Bi15  2  0.3748  0.2500  0.3397  1
]