data_Mg2TiMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   4.82
_cell_angle_alpha   101.36
_cell_angle_beta   101.36
_cell_angle_gamma   31.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TiMo
_chemical_formula_sum   'Mg2 Ti1 Mo1'
_cell_volume   71.51
_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  0.51  0.0  0.22  1.0
  Mg  Mg1  1  0.79  0.0  0.5  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.65  0.0  0.36  1.0

data_Mg2TiMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.94
_cell_length_b   4.82
_cell_length_c   5.35
_cell_angle_alpha   101.36
_cell_angle_beta   105.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TiMo
_chemical_formula_sum   'Mg2 Ti1 Mo1'
_cell_volume   71.51
_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  0.22  0.51  1.0
  Mg  Mg1  1  0.0  0.5  0.79  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.0  0.36  0.65  1.0

Mg Mg Ti Mo
Mg Mg Ti Mo 0 3 o o o 0 2 + o o 0 2 o o o 1 3 o o o 1 2 + o + 1 2 + o o 2 2 + - o 2 3 - o o 