data_ReGe2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.02
_cell_length_b   3.02
_cell_length_c   9.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   116.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReGe2Sb
_chemical_formula_sum   'Re1 Ge2 Sb1'
_cell_volume   79.47
_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  0.59  0.0  0.07  1.0
  Ge  Ge0  1  0.59  0.0  0.43  1.0
  Ge  Ge1  1  0.0  0.0  0.04  1.0
  Sb  Sb3  1  0.0  0.0  0.77  1.0

data_ReGe2Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.02
_cell_length_b   3.02
_cell_length_c   9.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   116.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReGe2Sb
_chemical_formula_sum   'Re1 Ge2 Sb1'
_cell_volume   79.47
_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  0.59  0.0  0.07  1.0
  Ge  Ge1  1  0.0  0.0  0.04  1.0
  Ge  Ge2  1  0.59  0.0  0.43  1.0
  Sb  Sb3  1  0.0  0.0  0.77  1.0

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