data_ReGeSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.82
_cell_length_b   5.82
_cell_length_c   2.78
_cell_angle_alpha   99.7
_cell_angle_beta   99.7
_cell_angle_gamma   125.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReGeSe2
_chemical_formula_sum   'Re1 Ge1 Se2'
_cell_volume   71.41
_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  0.66  0.0  0.0  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.82  0.41  0.29  1.0
  Se  Se3  1  0.82  0.59  0.29  1.0

data_ReGeSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.78
_cell_length_b   5.02
_cell_length_c   5.82
_cell_angle_alpha   113.09
_cell_angle_beta   99.7
_cell_angle_gamma   99.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReGeSe2
_chemical_formula_sum   'Re1 Ge1 Se2'
_cell_volume   71.41
_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  0.0  0.66  1.0
  Ge  Ge1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.71  0.41  0.23  1.0
  Se  Se3  1  0.88  0.59  0.41  1.0

Re Ge Se Se