data_ReSn2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54
_cell_length_b   5.42
_cell_length_c   5.42
_cell_angle_alpha   38.1
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReSn2Se
_chemical_formula_sum   'Re1 Sn2 Se1'
_cell_volume   82.33
_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  0.27  0.0  0.81  1.0
  Sn  Sn2  1  0.27  0.0  0.27  1.0
  Sn  Sn3  1  0.0  0.0  0.19  1.0
  Se  Se1  1  0.0  0.0  0.41  1.0

data_ReSn2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.54
_cell_length_b   4.54
_cell_length_c   5.42
_cell_angle_alpha   90.0
_cell_angle_beta   109.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReSn2Se
_chemical_formula_sum   'Re1 Sn2 Se1'
_cell_volume   82.33
_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  0.19  0.27  0.19  1.0
  Sn  Sn1  1  0.73  0.27  0.73  1.0
  Sn  Sn2  1  0.81  0.0  0.81  1.0
  Se  Se3  1  0.59  0.0  0.59  1.0

Re Sn Sn Se
Re Sn Sn Se 0 3 o o o 0 2 o o + 0 1 o o + 1 2 o o o 1 3 o o o 2 3 o o o 