data_[Mg4Sb8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.5168]
_cell_length_b [4.1329]
_cell_length_c [10.3002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MgSb2]
_chemical_formula_sum '[Mg4 Sb8]'
_cell_volume [319.9911]
_cell_formula_units_Z [4]
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  0.2093  0.7500  0.8922  1
  Sb  Sb1  4  0.1009  0.7500  0.1841  1
  Sb  Sb2  4  0.1329  0.7500  0.5986  1
]