data_[Mg51Bi6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [10.2183]
_cell_length_b [10.2183]
_cell_length_c [16.0348]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Mg17Bi2]
_chemical_formula_sum '[Mg51 Bi6]'
_cell_volume [1449.9386]
_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
[
  Mg  Mg0  18  0.0000  0.3166  0.0000  1
  Mg  Mg1  18  0.0021  0.5011  0.1602  1
  Mg  Mg2  9  0.0000  0.5000  0.5000  1
  Mg  Mg3  6  0.0000  0.0000  0.0898  1
  Bi  Bi4  6  0.0000  0.0000  0.2838  1
]