data_ZrAlOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.8
_cell_length_b   2.8
_cell_length_c   9.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAlOs2
_chemical_formula_sum   'Zr1 Al1 Os2'
_cell_volume   65.36
_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  0.51  0.0  0.63  1.0
  Al  Al0  1  0.0  0.0  0.11  1.0
  Os  Os1  1  0.51  0.0  0.05  1.0
  Os  Os2  1  0.0  0.0  0.01  1.0

data_ZrAlOs2
_symmetry_space_group_name_H-M   P2
_cell_length_a   2.8
_cell_length_b   9.2
_cell_length_c   2.8
_cell_angle_alpha   90.0
_cell_angle_beta   114.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   ZrAlOs2
_chemical_formula_sum   'Zr1 Al1 Os2'
_cell_volume   65.36
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  0.5  0.37  0.0  1.0
  Al  Al1  1  0.0  0.89  0.0  1.0
  Os  Os2  1  0.0  0.99  0.0  1.0
  Os  Os3  1  0.5  0.95  0.0  1.0

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