data_CuAsSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.22
_cell_length_b   7.22
_cell_length_c   7.22
_cell_angle_alpha   132.69
_cell_angle_beta   132.69
_cell_angle_gamma   69.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuAsSe2
_chemical_formula_sum   'Cu2 As2 Se4'
_cell_volume   199.56
_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  0.9  0.97  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  As  As2  1  0.9  0.0  0.97  1.0
  As  As3  1  0.0  0.0  0.94  1.0
  Se  Se4  1  0.63  0.55  0.43  1.0
  Se  Se5  1  0.45  0.63  0.46  1.0
  Se  Se6  1  0.27  0.35  0.49  1.0
  Se  Se7  1  0.45  0.27  0.51  1.0

data_CuAsSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.79
_cell_length_b   5.79
_cell_length_c   7.22
_cell_angle_alpha   113.66
_cell_angle_beta   113.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuAsSe2
_chemical_formula_sum   'Cu2 As2 Se4'
_cell_volume   199.56
_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  0.0  1.0
  Cu  Cu1  1  0.08  0.97  0.08  1.0
  As  As2  1  0.94  0.94  0.94  1.0
  As  As3  1  0.97  0.08  0.08  1.0
  Se  Se4  1  0.14  0.22  0.87  1.0
  Se  Se5  1  0.24  0.07  0.8  1.0
  Se  Se6  1  0.83  0.01  0.38  1.0
  Se  Se7  1  0.88  0.8  0.25  1.0

Cu Cu As As Se Se Se Se
Cu Cu As As Se Se Se Se 0 1 o + + 1 3 o o - 1 2 - o - 4 5 o o o 6 7 o o o 