data_ReHgOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.51
_cell_length_b   9.51
_cell_length_c   9.51
_cell_angle_alpha   17.03
_cell_angle_beta   17.03
_cell_angle_gamma   17.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReHgOs2
_chemical_formula_sum   'Re1 Hg1 Os2'
_cell_volume   64.29
_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
  Re  Re3  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.0  0.0  0.05  1.0
  Os  Os1  1  0.0  0.0  0.24  1.0
  Os  Os2  1  0.0  0.0  0.86  1.0

data_ReHgOs2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.88
_cell_length_b   2.82
_cell_length_c   9.51
_cell_angle_alpha   90.0
_cell_angle_beta   99.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ReHgOs2
_chemical_formula_sum   'Re2 Hg2 Os4'
_cell_volume   128.57
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Re  Re0  2  0.0  0.0  0.0  1.0
  Hg  Hg1  2  0.0  0.0  0.95  1.0
  Os  Os2  2  0.0  0.0  0.76  1.0
  Os  Os3  2  0.0  0.0  0.14  1.0

Re Hg Os Os
Re Hg Os Os 0 1 o o o 0 3 o o - 1 2 o o o 