data_ReSi2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.23
_cell_length_b   6.23
_cell_length_c   6.23
_cell_angle_alpha   152.16
_cell_angle_beta   143.32
_cell_angle_gamma   46.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReSi2Se
_chemical_formula_sum   'Re1 Si2 Se1'
_cell_volume   67.07
_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  0.5  0.0  0.66  1.0
  Si  Si2  1  0.5  0.0  0.11  1.0
  Si  Si3  1  0.0  0.0  0.48  1.0
  Se  Se1  1  0.0  0.0  0.89  1.0

data_ReSi2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.0
_cell_length_b   3.92
_cell_length_c   6.23
_cell_angle_alpha   108.34
_cell_angle_beta   103.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReSi2Se
_chemical_formula_sum   'Re1 Si2 Se1'
_cell_volume   67.07
_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
  Si  Si0  1  0.0  0.11  0.62  1.0
  Si  Si1  1  0.0  0.48  0.48  1.0
  Re  Re2  1  0.0  0.66  0.16  1.0
  Se  Se3  1  0.0  0.89  0.89  1.0

Re Si Si Se
Re Si Si Se 0 2 o o o 0 3 + o o 1 3 o o - 1 2 + o o 1 2 o o - 2 3 o o o 