data_TiZn2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   4.17
_cell_angle_alpha   111.75
_cell_angle_beta   111.75
_cell_angle_gamma   37.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiZn2Os
_chemical_formula_sum   'Ti1 Zn2 Os1'
_cell_volume   58.27
_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  Ti1  1  0.0  0.0  0.0  1.0
  Zn  Zn2  1  0.68  0.0  0.99  1.0
  Zn  Zn3  1  0.1  0.0  0.85  1.0
  Os  Os0  1  0.89  0.0  0.92  1.0

data_TiZn2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   4.17
_cell_length_c   4.98
_cell_angle_alpha   111.75
_cell_angle_beta   108.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiZn2Os
_chemical_formula_sum   'Ti1 Zn2 Os1'
_cell_volume   58.27
_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
  Zn  Zn1  1  0.0  0.85  0.1  1.0
  Zn  Zn2  1  0.0  0.99  0.68  1.0
  Os  Os3  1  0.0  0.92  0.89  1.0

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