data_MgSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   3.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSb2
_chemical_formula_sum   'Mg1 Sb2'
_cell_volume   78.0
_cell_formula_units_Z   1
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  0.0  1.0
  Sb  Sb1  1  0.6  0.5  0.2  1.0
  Sb  Sb2  1  0.0  0.01  0.12  1.0

data_MgSb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSb2
_chemical_formula_sum   'Mg1 Sb2'
_cell_volume   78.0
_cell_formula_units_Z   1
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  0.0  1.0
  Sb  Sb1  1  0.12  -0.0  0.01  1.0
  Sb  Sb2  1  0.2  0.6  0.5  1.0

Mg Sb Sb
Mg Sb Sb 0 2 o o o 0 1 - - o 1 2 o o o 1 2 + + o 