data_CuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   5.27
_cell_angle_alpha   112.71
_cell_angle_beta   112.71
_cell_angle_gamma   103.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuSe2
_chemical_formula_sum   'Cu2 Se4'
_cell_volume   111.69
_cell_formula_units_Z   2
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  0.0  0.91  1.0
  Cu  Cu1  1  0.0  0.0  0.64  1.0
  Se  Se2  1  0.85  0.07  0.0  1.0
  Se  Se3  1  0.07  0.85  0.27  1.0
  Se  Se4  1  0.77  0.85  0.0  1.0
  Se  Se5  1  0.15  0.07  0.27  1.0

data_CuSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   5.27
_cell_angle_alpha   103.17
_cell_angle_beta   112.71
_cell_angle_gamma   112.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuSe2
_chemical_formula_sum   'Cu2 Se4'
_cell_volume   111.69
_cell_formula_units_Z   2
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  0.64  0.64  0.64  1.0
  Cu  Cu1  1  0.91  0.91  0.91  1.0
  Se  Se2  1  0.0  0.15  0.93  1.0
  Se  Se3  1  0.0  0.23  0.15  1.0
  Se  Se4  1  0.27  0.12  0.2  1.0
  Se  Se5  1  0.27  0.2  0.43  1.0

Cu Cu Se Se Se Se