data_[Mg6Bi2Sb2]
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
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.7253]
_cell_length_b [8.3855]
_cell_length_c [8.4132]
_cell_angle_alpha [99.5157]
_cell_angle_beta [90.0246]
_cell_angle_gamma [106.0004]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mg3BiSb]
_chemical_formula_sum '[Mg6 Bi2 Sb2]'
_cell_volume [315.6676]
_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  2  0.0683  0.1228  0.2006  1.0
  Mg  Mg1  2  0.1888  0.3700  0.5760  1.0
  Mg  Mg2  2  0.3080  0.6272  0.9370  1.0
  Bi  Bi3  2  0.1290  0.2429  0.8819  1.0
  Sb  Sb4  2  0.3628  0.7348  0.6222  1.0
]