data_TiCr2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.66
_cell_length_b   2.66
_cell_length_c   8.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCr2Mo
_chemical_formula_sum   'Ti1 Cr2 Mo1'
_cell_volume   55.17
_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  0.97  1.0
  Cr  Cr0  1  0.51  0.0  0.23  1.0
  Cr  Cr1  1  0.0  0.0  0.41  1.0
  Mo  Mo2  1  0.51  0.0  0.3  1.0

data_TiCr2Mo
_symmetry_space_group_name_H-M   P2
_cell_length_a   2.66
_cell_length_b   8.37
_cell_length_c   2.66
_cell_angle_alpha   90.0
_cell_angle_beta   110.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   TiCr2Mo
_chemical_formula_sum   'Ti1 Cr2 Mo1'
_cell_volume   55.17
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  0.03  0.0  1.0
  Cr  Cr1  1  0.0  0.59  0.0  1.0
  Cr  Cr2  1  0.5  0.77  0.0  1.0
  Mo  Mo3  1  0.5  0.7  0.0  1.0

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