data_ZrOsBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.79
_cell_length_b   7.79
_cell_length_c   7.79
_cell_angle_alpha   152.9
_cell_angle_beta   150.71
_cell_angle_gamma   40.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrOsBr2
_chemical_formula_sum   'Zr1 Os1 Br2'
_cell_volume   105.18
_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
  Os  Os2  1  0.0  0.0  0.31  1.0
  Br  Br0  1  0.83  0.0  0.19  1.0
  Br  Br1  1  0.0  0.97  0.12  1.0

data_ZrOsBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.65
_cell_length_b   3.94
_cell_length_c   7.79
_cell_angle_alpha   104.64
_cell_angle_beta   103.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrOsBr2
_chemical_formula_sum   'Zr1 Os1 Br2'
_cell_volume   105.18
_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  0.69  0.69  0.69  1.0
  Br  Br2  1  0.64  0.81  0.64  1.0
  Br  Br3  1  0.88  0.85  0.85  1.0

Zr Os Br Br