data_TiMo2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.72
_cell_length_b   8.72
_cell_length_c   8.72
_cell_angle_alpha   20.19
_cell_angle_beta   20.19
_cell_angle_gamma   20.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiMo2Br
_chemical_formula_sum   'Ti1 Mo2 Br1'
_cell_volume   69.19
_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
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.0  0.0  0.47  1.0
  Mo  Mo2  1  0.0  0.0  0.15  1.0
  Br  Br0  1  0.0  0.0  0.81  1.0

data_TiMo2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.3
_cell_length_b   3.06
_cell_length_c   8.72
_cell_angle_alpha   90.0
_cell_angle_beta   101.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiMo2Br
_chemical_formula_sum   'Ti2 Mo4 Br2'
_cell_volume   138.38
_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
  Ti  Ti0  2  0.0  0.0  0.0  1.0
  Mo  Mo1  2  0.0  0.0  0.53  1.0
  Mo  Mo2  2  0.0  0.0  0.85  1.0
  Br  Br3  2  0.0  0.0  0.19  1.0

Ti Mo Mo Br