data_TiCr2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   4.98
_cell_angle_alpha   145.24
_cell_angle_beta   130.25
_cell_angle_gamma   62.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCr2Os
_chemical_formula_sum   'Ti1 Cr2 Os1'
_cell_volume   53.04
_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  0.49  0.0  0.14  1.0
  Cr  Cr1  1  0.0  0.09  0.13  1.0
  Os  Os2  1  0.0  0.0  0.26  1.0

data_TiCr2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   4.19
_cell_length_c   4.98
_cell_angle_alpha   114.88
_cell_angle_beta   107.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCr2Os
_chemical_formula_sum   'Ti1 Cr2 Os1'
_cell_volume   53.04
_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  0.14  0.65  1.0
  Cr  Cr2  1  0.91  0.03  0.03  1.0
  Os  Os3  1  0.0  0.26  0.26  1.0

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