data_TiCrMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   2.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCrMo2
_chemical_formula_sum   'Ti1 Cr1 Mo2'
_cell_volume   60.99
_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
  Cr  Cr0  1  0.78  0.0  0.0  1.0
  Mo  Mo1  1  0.39  0.03  0.39  1.0
  Mo  Mo2  1  0.39  0.97  0.39  1.0

data_TiCrMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.78
_cell_length_b   4.82
_cell_length_c   4.82
_cell_angle_alpha   109.45
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCrMo2
_chemical_formula_sum   'Ti1 Cr1 Mo2'
_cell_volume   60.99
_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  0.0  1.0
  Cr  Cr1  1  0.0  0.78  0.0  1.0
  Mo  Mo2  1  0.39  0.39  0.97  1.0
  Mo  Mo3  1  0.39  0.39  0.03  1.0

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