data_ZrIrOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.84
_cell_length_b   2.84
_cell_length_c   7.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrIrOs2
_chemical_formula_sum   'Zr1 Ir1 Os2'
_cell_volume   64.1
_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  0.99  1.0
  Ir  Ir0  1  0.42  0.42  0.13  1.0
  Os  Os1  1  0.0  0.0  0.05  1.0
  Os  Os2  1  0.42  0.42  0.77  1.0

data_ZrIrOs2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.01
_cell_length_b   4.01
_cell_length_c   7.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrIrOs2
_chemical_formula_sum   'Zr2 Ir2 Os4'
_cell_volume   128.21
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.99  1.0
  Os  Os1  2  0.0  0.0  0.05  1.0
  Ir  Ir2  2  0.42  0.0  0.13  1.0
  Os  Os3  2  0.42  0.0  0.77  1.0

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