data_CuAsSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.93
_cell_length_b   2.93
_cell_length_c   9.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   103.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuAsSe2
_chemical_formula_sum   'Cu1 As1 Se2'
_cell_volume   77.89
_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  0.0  0.0  0.43  1.0
  As  As0  1  0.82  0.0  0.19  1.0
  Se  Se2  1  0.82  0.0  0.67  1.0
  Se  Se3  1  0.0  0.0  0.7  1.0

data_CuAsSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   2.93
_cell_length_c   9.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   103.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuAsSe2
_chemical_formula_sum   'Cu1 As1 Se2'
_cell_volume   77.89
_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  0.0  0.43  1.0
  As  As1  1  0.82  0.0  0.19  1.0
  Se  Se2  1  0.0  0.0  0.7  1.0
  Se  Se3  1  0.82  0.0  0.67  1.0

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