data_TiBi2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   3.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBi2Os
_chemical_formula_sum   'Ti1 Bi2 Os1'
_cell_volume   81.9
_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
  Bi  Bi0  1  0.72  0.75  0.7  1.0
  Bi  Bi1  1  0.72  0.25  0.7  1.0
  Os  Os2  1  0.44  0.0  0.0  1.0

data_TiBi2Os
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.4
_cell_length_b   4.9
_cell_length_c   4.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   TiBi2Os
_chemical_formula_sum   'Ti1 Bi2 Os1'
_cell_volume   81.91
_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  1  0.0  0.0  0.0  1.0
  Bi  Bi1  2  0.7  0.25  0.72  1.0
  Os  Os2  1  -0.0  0.0  0.44  1.0

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