data_Cu2AsSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.11
_cell_length_b   3.11
_cell_length_c   7.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2AsSe
_chemical_formula_sum   'Cu2 As1 Se1'
_cell_volume   66.26
_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  Cu1  1  0.75  0.0  0.8  1.0
  Cu  Cu2  1  0.75  0.0  0.55  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.0  0.0  0.68  1.0

data_Cu2AsSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   3.11
_cell_length_c   7.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2AsSe
_chemical_formula_sum   'Cu2 As1 Se1'
_cell_volume   66.26
_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  0.75  0.0  0.55  1.0
  Cu  Cu1  1  0.75  0.0  0.8  1.0
  As  As2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.0  0.0  0.68  1.0

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