data_TiGe2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   4.95
_cell_angle_alpha   134.52
_cell_angle_beta   134.52
_cell_angle_gamma   66.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGe2Os
_chemical_formula_sum   'Ti1 Ge2 Os1'
_cell_volume   60.84
_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
  Ge  Ge0  1  0.91  0.0  0.07  1.0
  Ge  Ge1  1  0.0  0.0  0.15  1.0
  Os  Os2  1  0.0  0.91  0.07  1.0

data_TiGe2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.83
_cell_length_b   3.83
_cell_length_c   4.95
_cell_angle_alpha   112.74
_cell_angle_beta   112.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGe2Os
_chemical_formula_sum   'Ti1 Ge2 Os1'
_cell_volume   60.84
_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
  Ge  Ge1  1  0.85  0.0  0.85  1.0
  Ge  Ge2  1  0.93  0.0  0.84  1.0
  Os  Os3  1  0.84  0.91  0.84  1.0

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