data_ZrIrOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   4.9
_cell_angle_alpha   99.66
_cell_angle_beta   99.66
_cell_angle_gamma   33.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrIrOs2
_chemical_formula_sum   'Zr1 Ir1 Os2'
_cell_volume   64.21
_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
  Ir  Ir0  1  0.24  0.0  0.41  1.0
  Os  Os1  1  0.64  0.0  0.49  1.0
  Os  Os2  1  0.85  0.0  0.34  1.0

data_ZrIrOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.85
_cell_length_b   4.88
_cell_length_c   4.9
_cell_angle_alpha   99.66
_cell_angle_beta   90.0
_cell_angle_gamma   106.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrIrOs2
_chemical_formula_sum   'Zr1 Ir1 Os2'
_cell_volume   64.21
_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  0.0  1.0
  Os  Os1  1  0.0  0.15  0.66  1.0
  Os  Os2  1  0.0  0.36  0.51  1.0
  Ir  Ir3  1  0.0  0.76  0.59  1.0

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