data_Mg2Ti2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.38
_cell_length_b   7.38
_cell_length_c   7.38
_cell_angle_alpha   149.01
_cell_angle_beta   149.01
_cell_angle_gamma   44.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Ti2Sb
_chemical_formula_sum   'Mg2 Ti2 Sb1'
_cell_volume   106.04
_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  0.97  0.41  1.0
  Mg  Mg1  1  0.97  0.0  0.41  1.0
  Ti  Ti3  1  0.0  0.0  0.91  1.0
  Ti  Ti4  1  0.0  0.0  0.74  1.0
  Sb  Sb2  1  0.0  0.0  0.0  1.0

data_Mg2Ti2Sb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   7.38
_cell_angle_alpha   90.0
_cell_angle_beta   112.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mg2Ti2Sb
_chemical_formula_sum   'Mg4 Ti4 Sb2'
_cell_volume   212.08
_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  4  0.43  0.01  0.44  1.0
  Ti  Ti1  2  0.24  0.5  0.74  1.0
  Ti  Ti2  2  0.41  0.5  0.91  1.0
  Sb  Sb3  2  0.0  0.0  0.0  1.0

Mg Mg Ti Ti Sb
Mg Mg Ti Ti Sb 0 1 - + o 2 4 o o + 2 3 o o o 