data_Cu3As4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.69
_cell_length_b   9.69
_cell_length_c   2.72
_cell_angle_alpha   93.03
_cell_angle_beta   93.03
_cell_angle_gamma   73.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu3As4
_chemical_formula_sum   'Cu6 As8'
_cell_volume   245.35
_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  Cu8  1  0.85  0.0  0.94  1.0
  Cu  Cu9  1  0.65  0.77  0.66  1.0
  Cu  Cu10  1  0.66  0.77  0.06  1.0
  Cu  Cu11  1  0.65  0.23  0.66  1.0
  Cu  Cu12  1  0.66  0.23  0.06  1.0
  Cu  Cu13  1  0.46  0.0  0.78  1.0
  As  As0  1  0.37  0.86  0.35  1.0
  As  As1  1  0.75  0.55  0.0  1.0
  As  As2  1  0.94  0.0  0.42  1.0
  As  As3  1  0.94  0.86  0.37  1.0
  As  As4  1  0.37  0.14  0.35  1.0
  As  As5  1  0.37  0.0  0.29  1.0
  As  As6  1  0.75  0.45  0.0  1.0
  As  As7  1  0.94  0.14  0.37  1.0

data_Cu3As4
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.72
_cell_length_b   9.69
_cell_length_c   9.69
_cell_angle_alpha   73.9
_cell_angle_beta   86.97
_cell_angle_gamma   86.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu3As4
_chemical_formula_sum   'Cu6 As8'
_cell_volume   245.35
_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  0.06  0.34  0.23  1.0
  Cu  Cu1  1  0.06  0.34  0.77  1.0
  Cu  Cu2  1  0.66  0.35  0.23  1.0
  Cu  Cu3  1  0.66  0.35  0.77  1.0
  Cu  Cu4  1  0.78  0.54  0.0  1.0
  Cu  Cu5  1  0.94  0.15  0.0  1.0
  As  As6  1  -0.0  0.25  0.55  1.0
  As  As7  1  -0.0  0.25  0.45  1.0
  As  As8  1  0.29  0.63  0.0  1.0
  As  As9  1  0.35  0.63  0.14  1.0
  As  As10  1  0.35  0.63  0.86  1.0
  As  As11  1  0.37  0.06  0.14  1.0
  As  As12  1  0.37  0.06  0.86  1.0
  As  As13  1  0.42  0.06  0.0  1.0

Cu Cu Cu Cu Cu Cu As As As As As As As As
Cu Cu Cu Cu Cu Cu As As As As As As As As 0 9 o - + 0 8 o o o 0 8 o o + 1 2 o o + 3 4 o o + 5 11 o o o 5 11 o o + 5 10 o o o 6 11 o + o 7 12 o o o 8 9 o - o 8 13 o o o 10 11 o o o 