data_Ti2BiOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.64
_cell_length_b   8.64
_cell_length_c   8.64
_cell_angle_alpha   21.76
_cell_angle_beta   21.76
_cell_angle_gamma   21.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2BiOs
_chemical_formula_sum   'Ti2 Bi1 Os1'
_cell_volume   77.8
_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  0.0  0.0  0.69  1.0
  Ti  Ti3  1  0.0  0.0  0.62  1.0
  Bi  Bi0  1  0.0  0.0  0.66  1.0
  Os  Os1  1  0.0  0.0  0.0  1.0

data_Ti2BiOs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.65
_cell_length_b   3.26
_cell_length_c   8.64
_cell_angle_alpha   90.0
_cell_angle_beta   102.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti2BiOs
_chemical_formula_sum   'Ti4 Bi2 Os2'
_cell_volume   155.6
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.31  1.0
  Ti  Ti1  2  0.0  0.0  0.38  1.0
  Bi  Bi2  2  0.0  0.0  0.34  1.0
  Os  Os3  2  0.0  0.0  0.0  1.0

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