data_TiNiOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   4.69
_cell_angle_alpha   100.4
_cell_angle_beta   100.4
_cell_angle_gamma   35.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNiOs2
_chemical_formula_sum   'Ti1 Ni1 Os2'
_cell_volume   55.74
_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
  Ni  Ni0  1  0.9  0.0  0.3  1.0
  Os  Os1  1  0.32  0.0  0.22  1.0
  Os  Os2  1  0.48  0.0  0.38  1.0

data_TiNiOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   4.56
_cell_length_c   4.69
_cell_angle_alpha   100.4
_cell_angle_beta   90.0
_cell_angle_gamma   107.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNiOs2
_chemical_formula_sum   'Ti1 Ni1 Os2'
_cell_volume   55.74
_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
  Ni  Ni1  1  0.0  0.1  0.7  1.0
  Os  Os2  1  0.0  0.52  0.62  1.0
  Os  Os3  1  0.0  0.68  0.78  1.0

Ti Ni Os Os
Ti Ni Os Os 0 1 - o o 0 2 o o o 2 3 o o o 