data_Cu2ReSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   146.91
_cell_angle_beta   130.98
_cell_angle_gamma   60.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2ReSe
_chemical_formula_sum   'Cu2 Re1 Se1'
_cell_volume   56.56
_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
  Cu  Cu0  1  0.47  0.0  0.15  1.0
  Cu  Cu1  1  0.0  0.15  0.33  1.0
  Re  Re2  1  0.0  0.0  0.47  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_Cu2ReSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   4.29
_cell_length_c   5.17
_cell_angle_alpha   114.51
_cell_angle_beta   106.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2ReSe
_chemical_formula_sum   'Cu2 Re1 Se1'
_cell_volume   56.56
_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
  Cu  Cu0  1  0.33  0.85  0.33  1.0
  Re  Re1  1  0.53  0.53  0.53  1.0
  Cu  Cu2  1  0.67  0.82  0.82  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

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