data_ZrOs2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   4.79
_cell_angle_alpha   104.46
_cell_angle_beta   104.46
_cell_angle_gamma   34.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrOs2Br
_chemical_formula_sum   'Zr1 Os2 Br1'
_cell_volume   69.28
_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  0.16  0.0  0.59  1.0
  Os  Os1  1  0.02  0.0  0.32  1.0
  Os  Os2  1  0.03  0.0  0.73  1.0
  Br  Br0  1  0.54  0.0  0.3  1.0

data_ZrOs2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   4.79
_cell_length_c   5.11
_cell_angle_alpha   104.46
_cell_angle_beta   107.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrOs2Br
_chemical_formula_sum   'Zr1 Os2 Br1'
_cell_volume   69.28
_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  0.59  0.16  1.0
  Os  Os1  1  0.0  0.32  0.02  1.0
  Os  Os2  1  0.0  0.73  0.03  1.0
  Br  Br3  1  0.0  0.3  0.54  1.0

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