data_Ti2CuOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.37
_cell_length_b   4.37
_cell_length_c   3.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2CuOs
_chemical_formula_sum   'Ti2 Cu1 Os1'
_cell_volume   58.86
_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  0.52  0.43  0.54  1.0
  Ti  Ti3  1  0.52  0.57  0.54  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Os  Os1  1  0.05  0.0  0.0  1.0

data_Ti2CuOs
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.08
_cell_length_b   4.37
_cell_length_c   4.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ti2CuOs
_chemical_formula_sum   'Ti2 Cu1 Os1'
_cell_volume   58.88
_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  2  0.54  0.43  0.52  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Os  Os2  1  -0.0  0.0  0.05  1.0

Ti Ti Cu Os
Ti Ti Cu Os 0 1 o o o 2 3 o o o 