data_Ta2TiOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.88
_cell_length_b   4.46
_cell_length_c   5.29
_cell_angle_alpha   90.0
_cell_angle_beta   102.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2TiOs
_chemical_formula_sum   'Ta2 Ti1 Os1'
_cell_volume   66.47
_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
  Ta  Ta1  1  0.93  0.23  0.86  1.0
  Ta  Ta2  1  0.85  0.23  0.3  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Os  Os0  1  0.89  0.0  0.58  1.0

data_Ta2TiOs
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   4.46
_cell_length_c   5.29
_cell_angle_alpha   90.0
_cell_angle_beta   102.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2TiOs
_chemical_formula_sum   'Ta2 Ti1 Os1'
_cell_volume   66.47
_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
  Ta  Ta0  1  0.85  0.23  0.3  1.0
  Ta  Ta1  1  0.93  0.23  0.86  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Os  Os3  1  0.89  0.0  0.58  1.0

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