data_ReSi2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   4.91
_cell_angle_alpha   141.17
_cell_angle_beta   123.28
_cell_angle_gamma   70.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReSi2Se
_chemical_formula_sum   'Re1 Si2 Se1'
_cell_volume   60.75
_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  1.0  1.0
  Si  Si2  1  0.0  0.33  0.02  1.0
  Si  Si3  1  0.63  0.0  0.98  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0

data_ReSi2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.26
_cell_length_b   4.66
_cell_length_c   4.91
_cell_angle_alpha   118.36
_cell_angle_beta   109.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReSi2Se
_chemical_formula_sum   'Re1 Si2 Se1'
_cell_volume   60.75
_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  0.0  1.0
  Si  Si1  1  0.65  0.02  0.65  1.0
  Si  Si2  1  0.98  0.31  0.31  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

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