data_Ti2TeOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.9
_cell_length_b   4.12
_cell_length_c   4.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2TeOs
_chemical_formula_sum   'Ti2 Te1 Os1'
_cell_volume   66.81
_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  0.95  0.0  0.08  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Te  Te1  1  0.95  0.06  0.0  1.0
  Os  Os0  1  0.0  0.06  0.08  1.0

data_Ti2TeOs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.9
_cell_length_b   4.12
_cell_length_c   4.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2TeOs
_chemical_formula_sum   'Ti2 Te1 Os1'
_cell_volume   66.81
_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
  Ti  Ti1  1  0.95  0.0  0.08  1.0
  Te  Te2  1  0.95  0.06  0.0  1.0
  Os  Os3  1  -0.0  0.06  0.08  1.0

Ti Ti Te Os
Ti Ti Te Os 0 1 + o o 0 3 + o o 1 2 - o o 2 3 + o o 