data_Ti2CrOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   145.85
_cell_angle_beta   131.32
_cell_angle_gamma   60.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2CrOs
_chemical_formula_sum   'Ti2 Cr1 Os1'
_cell_volume   57.63
_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  Ti2  1  0.0  0.0  0.4  1.0
  Ti  Ti3  1  0.0  0.13  0.3  1.0
  Cr  Cr0  1  0.0  0.0  0.06  1.0
  Os  Os1  1  0.52  0.0  0.15  1.0

data_Ti2CrOs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.03
_cell_length_b   4.26
_cell_length_c   5.17
_cell_angle_alpha   114.34
_cell_angle_beta   107.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2CrOs
_chemical_formula_sum   'Ti2 Cr1 Os1'
_cell_volume   57.63
_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  0.4  0.4  1.0
  Ti  Ti1  1  0.87  0.17  0.17  1.0
  Cr  Cr2  1  0.0  0.06  0.06  1.0
  Os  Os3  1  0.0  0.15  0.64  1.0

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