data_CdReSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.97
_cell_length_b   2.97
_cell_length_c   10.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   116.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdReSe2
_chemical_formula_sum   'Cd1 Re1 Se2'
_cell_volume   80.54
_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
  Cd  Cd0  1  0.0  0.0  0.85  1.0
  Re  Re1  1  0.57  0.0  0.45  1.0
  Se  Se2  1  0.0  0.0  0.56  1.0
  Se  Se3  1  0.57  0.0  0.38  1.0

data_CdReSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   2.97
_cell_length_c   10.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   116.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdReSe2
_chemical_formula_sum   'Cd1 Re1 Se2'
_cell_volume   80.54
_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
  Cd  Cd0  1  0.0  0.0  0.85  1.0
  Re  Re1  1  0.57  0.0  0.45  1.0
  Se  Se2  1  0.0  0.0  0.56  1.0
  Se  Se3  1  0.57  0.0  0.38  1.0

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