data_MgSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.18
_cell_length_b   6.18
_cell_length_c   5.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   149.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSb
_chemical_formula_sum   'Mg2 Sb2'
_cell_volume   101.03
_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  1  0.62  0.57  0.93  1.0
  Mg  Mg1  1  0.62  0.43  0.31  1.0
  Sb  Sb2  1  0.62  0.55  0.93  1.0
  Sb  Sb3  1  0.62  0.45  0.31  1.0

data_MgSb
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.24
_cell_length_b   5.24
_cell_length_c   6.18
_cell_angle_alpha   90.0
_cell_angle_beta   105.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   MgSb
_chemical_formula_sum   'Mg2 Sb2'
_cell_volume   101.03
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  0.43  0.31  0.43  1.0
  Sb  Sb1  2  0.45  0.31  0.45  1.0

Mg Mg Sb Sb