data_ZrRe2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.85
_cell_length_b   9.85
_cell_length_c   9.85
_cell_angle_alpha   16.29
_cell_angle_beta   16.29
_cell_angle_gamma   16.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrRe2Ir
_chemical_formula_sum   'Zr1 Re2 Ir1'
_cell_volume   65.48
_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  0.0  1.0
  Re  Re1  1  0.0  0.0  0.06  1.0
  Re  Re2  1  0.0  0.0  0.08  1.0
  Ir  Ir0  1  0.0  0.0  0.57  1.0

data_ZrRe2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.83
_cell_length_b   2.79
_cell_length_c   9.85
_cell_angle_alpha   90.0
_cell_angle_beta   99.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrRe2Ir
_chemical_formula_sum   'Zr2 Re4 Ir2'
_cell_volume   130.96
_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  0.0  1.0
  Re  Re1  2  0.0  0.0  0.92  1.0
  Re  Re2  2  0.0  0.0  0.94  1.0
  Ir  Ir3  2  0.0  0.0  0.43  1.0

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