data_TiMo2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   3.01
_cell_angle_alpha   104.89
_cell_angle_beta   104.89
_cell_angle_gamma   123.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiMo2Cl
_chemical_formula_sum   'Ti1 Mo2 Cl1'
_cell_volume   65.2
_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  0.63  0.0  0.0  1.0
  Mo  Mo1  1  0.49  0.46  0.26  1.0
  Mo  Mo2  1  0.49  0.54  0.26  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_TiMo2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   4.41
_cell_length_c   5.57
_cell_angle_alpha   112.73
_cell_angle_beta   104.89
_cell_angle_gamma   91.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiMo2Cl
_chemical_formula_sum   'Ti1 Mo2 Cl1'
_cell_volume   65.2
_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  Ti0  1  0.0  0.0  0.63  1.0
  Mo  Mo1  1  0.72  0.46  0.95  1.0
  Mo  Mo2  1  0.81  0.54  0.04  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Ti Mo Mo Cl