data_Mg2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.44
_cell_length_b   4.44
_cell_length_c   9.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Sb
_chemical_formula_sum   'Mg4 Sb2'
_cell_volume   162.48
_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  0.56  0.61  1.0
  Mg  Mg1  1  0.22  0.28  0.85  1.0
  Mg  Mg2  1  0.22  0.28  0.91  1.0
  Mg  Mg3  1  0.0  0.56  0.68  1.0
  Sb  Sb4  1  0.0  0.0  0.14  1.0
  Sb  Sb5  1  0.0  0.0  0.38  1.0

data_Mg2Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.44
_cell_length_b   4.44
_cell_length_c   9.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Sb
_chemical_formula_sum   'Mg4 Sb2'
_cell_volume   162.48
_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  0.56  0.61  1.0
  Mg  Mg1  1  -0.0  0.56  0.68  1.0
  Mg  Mg2  1  0.22  0.28  0.85  1.0
  Mg  Mg3  1  0.22  0.28  0.91  1.0
  Sb  Sb4  1  0.0  0.0  0.14  1.0
  Sb  Sb5  1  0.0  0.0  0.38  1.0

Mg Mg Mg Mg Sb Sb
Mg Mg Mg Mg Sb Sb 0 3 o o o 1 2 o o o 2 4 o o + 4 5 o o o 