data_ReHgSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75
_cell_length_b   5.75
_cell_length_c   6.06
_cell_angle_alpha   117.91
_cell_angle_beta   117.91
_cell_angle_gamma   32.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReHgSe2
_chemical_formula_sum   'Re1 Hg1 Se2'
_cell_volume   92.62
_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  Re1  1  0.99  0.0  0.94  1.0
  Hg  Hg0  1  0.87  0.0  0.1  1.0
  Se  Se2  1  0.62  0.0  0.27  1.0
  Se  Se3  1  0.66  0.0  0.63  1.0

data_ReHgSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   5.75
_cell_length_c   6.06
_cell_angle_alpha   117.91
_cell_angle_beta   90.0
_cell_angle_gamma   106.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReHgSe2
_chemical_formula_sum   'Re1 Hg1 Se2'
_cell_volume   92.62
_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  Re0  1  0.0  0.01  0.06  1.0
  Hg  Hg1  1  0.0  0.13  0.9  1.0
  Se  Se2  1  0.0  0.34  0.37  1.0
  Se  Se3  1  0.0  0.38  0.73  1.0

Re Hg Se Se
Re Hg Se Se 0 1 o o + 0 3 o o o 1 2 o o o 2 3 o o o 