data_CuReSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.36
_cell_length_b   4.36
_cell_length_c   6.11
_cell_angle_alpha   97.68
_cell_angle_beta   97.68
_cell_angle_gamma   43.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuReSe2
_chemical_formula_sum   'Cu1 Re1 Se2'
_cell_volume   78.36
_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
  Cu  Cu0  1  0.63  0.0  0.99  1.0
  Re  Re1  1  0.46  0.0  0.39  1.0
  Se  Se2  1  0.18  0.0  0.38  1.0
  Se  Se3  1  0.81  0.0  0.37  1.0

data_CuReSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   4.36
_cell_length_c   6.11
_cell_angle_alpha   97.68
_cell_angle_beta   90.0
_cell_angle_gamma   111.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuReSe2
_chemical_formula_sum   'Cu1 Re1 Se2'
_cell_volume   78.36
_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
  Cu  Cu0  1  0.0  0.37  0.01  1.0
  Re  Re1  1  0.0  0.54  0.61  1.0
  Se  Se2  1  0.0  0.19  0.63  1.0
  Se  Se3  1  0.0  0.82  0.62  1.0

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