data_ZrRe2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.86
_cell_length_b   3.87
_cell_length_c   5.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrRe2Os
_chemical_formula_sum   'Zr1 Re2 Os1'
_cell_volume   66.42
_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  0.0  0.0  0.03  1.0
  Re  Re1  1  0.0  0.0  0.01  1.0
  Re  Re2  1  0.43  0.94  0.28  1.0
  Os  Os0  1  0.43  0.94  0.66  1.0

data_ZrRe2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   3.87
_cell_length_c   5.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrRe2Os
_chemical_formula_sum   'Zr1 Re2 Os1'
_cell_volume   66.42
_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  0.0  0.0  0.03  1.0
  Re  Re1  1  0.0  0.0  0.01  1.0
  Re  Re2  1  0.43  0.94  0.28  1.0
  Os  Os3  1  0.43  0.94  0.66  1.0

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