data_[Mg28Cu2Bi2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Cu  1.9000  1.3500  0.8200
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [10.4015]
_cell_length_b [6.3118]
_cell_length_c [10.9495]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Mg14CuBi]
_chemical_formula_sum '[Mg28 Cu2 Bi2]'
_cell_volume [718.8546]
_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
[
  Mg  Mg0  8  0.2517  0.2432  0.0833  1.0
  Mg  Mg1  4  0.0000  0.2492  0.4175  1.0
  Mg  Mg2  4  0.2431  0.0000  0.8355  1.0
  Mg  Mg3  4  0.2544  0.0000  0.3307  1.0
  Mg  Mg4  4  0.5000  0.2494  0.9160  1.0
  Mg  Mg5  2  0.0000  0.0000  0.1664  1.0
  Mg  Mg6  2  0.0000  0.0000  0.6661  1.0
  Cu  Cu7  2  0.5000  0.0000  0.1666  1.0
  Bi  Bi8  2  0.5000  0.0000  0.6682  1.0
]