data_ReGe2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.75
_cell_length_b   2.75
_cell_length_c   10.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReGe2Se
_chemical_formula_sum   'Re1 Ge2 Se1'
_cell_volume   76.56
_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  Re2  1  0.0  0.0  0.26  1.0
  Ge  Ge0  1  0.66  0.0  0.13  1.0
  Ge  Ge1  1  0.66  0.0  0.39  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_ReGe2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.75
_cell_length_b   2.75
_cell_length_c   10.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReGe2Se
_chemical_formula_sum   'Re1 Ge2 Se1'
_cell_volume   76.56
_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  0.26  1.0
  Ge  Ge1  1  0.66  0.0  0.13  1.0
  Ge  Ge2  1  0.66  0.0  0.39  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

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