data_[Mg12Bi2B2]
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
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [3.8847]
_cell_length_b [8.7819]
_cell_length_c [10.2390]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Mg6BiB]
_chemical_formula_sum '[Mg12 Bi2 B2]'
_cell_volume [349.3102]
_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  4  0.0000  0.1674  0.1179  1
  Mg  Mg1  4  0.5000  0.2408  0.3543  1
  Mg  Mg2  2  0.0000  0.0000  0.3667  1
  Mg  Mg3  2  0.0000  0.0000  0.8496  1
  Bi  Bi4  2  0.5000  0.0000  0.6145  1
  B  B5  2  0.5000  0.0000  0.2248  1
]