data_Mg2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.67
_cell_length_b   7.67
_cell_length_c   4.37
_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   'Mg6 Sb3'
_cell_volume   222.74
_cell_formula_units_Z   3
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  1.0  0.0  0.19  1.0
  Mg  Mg1  1  0.0  0.73  0.19  1.0
  Mg  Mg2  1  0.84  0.91  0.19  1.0
  Mg  Mg3  1  0.48  0.0  0.0  1.0
  Mg  Mg4  1  0.76  0.88  0.0  1.0
  Mg  Mg5  1  0.59  0.76  0.0  1.0
  Sb  Sb6  1  0.0  0.43  0.19  1.0
  Sb  Sb7  1  0.83  0.21  0.19  1.0
  Sb  Sb8  1  0.0  0.0  0.0  1.0

data_Mg2Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.37
_cell_length_b   7.67
_cell_length_c   7.67
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Sb
_chemical_formula_sum   'Mg6 Sb3'
_cell_volume   222.74
_cell_formula_units_Z   3
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  0.76  0.88  1.0
  Mg  Mg1  1  -0.0  0.59  0.76  1.0
  Mg  Mg2  1  0.0  0.48  0.0  1.0
  Mg  Mg3  1  0.19  0.0  0.73  1.0
  Mg  Mg4  1  0.19  0.84  0.91  1.0
  Mg  Mg5  1  0.19  1.0  0.0  1.0
  Sb  Sb6  1  0.0  0.0  0.0  1.0
  Sb  Sb7  1  0.19  -0.0  0.43  1.0
  Sb  Sb8  1  0.19  0.83  0.21  1.0

Mg Mg Mg Mg Mg Mg Sb Sb Sb
Mg Mg Mg Mg Mg Mg Sb Sb Sb 0 8 + o o 0 1 + - o 0 2 o - o 1 8 o + o 1 2 - o o 1 6 o o o 2 4 o o o 3 4 o - o 3 5 o - o 3 7 o o o 4 5 o o o 6 7 - o o 