data_HgOsBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.94
_cell_length_b   3.94
_cell_length_c   7.59
_cell_angle_alpha   101.66
_cell_angle_beta   101.66
_cell_angle_gamma   58.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgOsBr2
_chemical_formula_sum   'Hg1 Os1 Br2'
_cell_volume   97.66
_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
  Hg  Hg2  1  0.56  0.0  0.69  1.0
  Os  Os3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.51  0.0  0.2  1.0
  Br  Br1  1  0.61  0.0  0.19  1.0

data_HgOsBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.85
_cell_length_b   3.94
_cell_length_c   7.59
_cell_angle_alpha   101.66
_cell_angle_beta   90.0
_cell_angle_gamma   119.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgOsBr2
_chemical_formula_sum   'Hg1 Os1 Br2'
_cell_volume   97.66
_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
  Hg  Hg0  1  0.0  0.44  0.31  1.0
  Os  Os1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.0  0.39  0.81  1.0
  Br  Br3  1  0.0  0.49  0.8  1.0

Hg Os Br Br