data_MgSb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.07
_cell_length_b   6.07
_cell_length_c   6.07
_cell_angle_alpha   136.19
_cell_angle_beta   136.19
_cell_angle_gamma   63.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSb3
_chemical_formula_sum   'Mg1 Sb3'
_cell_volume   105.64
_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  0.0  0.0  0.15  1.0
  Sb  Sb2  1  0.0  0.26  0.58  1.0
  Sb  Sb3  1  0.26  0.0  0.58  1.0

data_MgSb3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.4
_cell_length_b   6.4
_cell_length_c   6.07
_cell_angle_alpha   90.0
_cell_angle_beta   121.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgSb3
_chemical_formula_sum   'Mg2 Sb6'
_cell_volume   211.29
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.0  1.0
  Sb  Sb1  4  0.37  0.37  0.31  1.0
  Sb  Sb2  2  0.0  0.0  0.15  1.0

Mg Sb Sb Sb
Mg Sb Sb Sb 0 1 o o o 1 2 o o o 1 3 o o o 2 3 o o o 