data_MgTiMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   5.38
_cell_angle_alpha   144.07
_cell_angle_beta   144.07
_cell_angle_gamma   51.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTiMo
_chemical_formula_sum   'Mg1 Ti1 Mo1'
_cell_volume   53.42
_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  0.64  1.0
  Ti  Ti2  1  0.0  0.0  0.73  1.0
  Mo  Mo1  1  0.0  0.0  0.01  1.0

data_MgTiMo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   5.38
_cell_angle_alpha   90.0
_cell_angle_beta   115.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgTiMo
_chemical_formula_sum   'Mg2 Ti2 Mo2'
_cell_volume   106.85
_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  0.14  0.5  0.64  1.0
  Ti  Ti1  2  0.23  0.5  0.73  1.0
  Mo  Mo2  2  0.01  0.0  0.01  1.0

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