data_ZrCuOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.84
_cell_length_b   3.94
_cell_length_c   5.61
_cell_angle_alpha   90.0
_cell_angle_beta   91.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCuOs2
_chemical_formula_sum   'Zr1 Cu1 Os2'
_cell_volume   62.79
_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  1.0  0.97  0.83  1.0
  Cu  Cu0  1  0.37  0.0  0.27  1.0
  Os  Os1  1  0.79  0.97  0.08  1.0
  Os  Os2  1  0.36  0.0  0.23  1.0

data_ZrCuOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   3.94
_cell_length_c   5.61
_cell_angle_alpha   90.0
_cell_angle_beta   91.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCuOs2
_chemical_formula_sum   'Zr1 Cu1 Os2'
_cell_volume   62.79
_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  1.0  0.97  0.83  1.0
  Cu  Cu1  1  0.37  0.0  0.27  1.0
  Os  Os2  1  0.36  0.0  0.23  1.0
  Os  Os3  1  0.79  0.97  0.08  1.0

Zr Cu Os Os
Zr Cu Os Os 0 2 o o + 1 3 o o o 1 2 o - o 2 3 o + o 2 3 + + o 