data_ZrTiOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.88
_cell_length_b   4.18
_cell_length_c   5.6
_cell_angle_alpha   90.0
_cell_angle_beta   101.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTiOs2
_chemical_formula_sum   'Zr1 Ti1 Os2'
_cell_volume   66.16
_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
  Zr  Zr3  1  0.9  0.0  0.75  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Os  Os0  1  0.76  0.09  0.29  1.0
  Os  Os1  1  0.04  0.09  0.21  1.0

data_ZrTiOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   4.18
_cell_length_c   5.6
_cell_angle_alpha   90.0
_cell_angle_beta   101.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTiOs2
_chemical_formula_sum   'Zr1 Ti1 Os2'
_cell_volume   66.16
_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
  Zr  Zr0  1  0.9  0.0  0.75  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Os  Os2  1  0.04  0.09  0.21  1.0
  Os  Os3  1  0.76  0.09  0.29  1.0

Zr Ti Os Os
Zr Ti Os Os 0 1 + o + 1 3 o o o 2 3 + o o 