data_MgSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.03
_cell_length_b   5.58
_cell_length_c   4.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSb
_chemical_formula_sum   'Mg2 Sb2'
_cell_volume   100.76
_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  0.0  0.0  0.77  1.0
  Mg  Mg1  1  0.01  0.79  0.71  1.0
  Sb  Sb2  1  0.01  0.0  0.54  1.0
  Sb  Sb3  1  0.0  0.79  0.94  1.0

data_MgSb
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.03
_cell_length_b   4.48
_cell_length_c   5.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   MgSb
_chemical_formula_sum   'Mg2 Sb2'
_cell_volume   100.76
_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  0.49  0.03  0.11  1.0
  Sb  Sb1  2  0.49  0.2  0.89  1.0

Mg Mg Sb Sb