data_Mg3Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.1
_cell_length_b   6.1
_cell_length_c   6.1
_cell_angle_alpha   148.8
_cell_angle_beta   63.29
_cell_angle_gamma   126.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Sb
_chemical_formula_sum   'Mg3 Sb1'
_cell_volume   93.53
_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  0.91  1.0
  Mg  Mg1  1  0.64  0.59  0.99  1.0
  Mg  Mg2  1  0.0  0.6  0.74  1.0
  Sb  Sb3  1  0.0  0.19  0.94  1.0

data_Mg3Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   5.49
_cell_length_c   6.1
_cell_angle_alpha   116.78
_cell_angle_beta   105.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Sb
_chemical_formula_sum   'Mg3 Sb1'
_cell_volume   93.53
_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  0.74  0.14  0.14  1.0
  Mg  Mg1  1  0.91  0.91  0.91  1.0
  Mg  Mg2  1  0.99  0.4  0.04  1.0
  Sb  Sb3  1  0.94  0.75  0.75  1.0

Mg Mg Mg Sb
Mg Mg Mg Sb 0 3 o o o 0 1 - - o 0 2 o - o 1 2 + o o 