data_CuAs2S4(O2F3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.69
_cell_length_b   13.21
_cell_length_c   9.2
_cell_angle_alpha   90.0
_cell_angle_beta   105.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuAs2S4(O2F3)4
_chemical_formula_sum   'Cu2 As4 S8 O16 F24'
_cell_volume   902.25
_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  0.8  0.61  0.44  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  As  As2  1  0.76  0.43  0.91  1.0
  As  As3  1  0.56  0.39  0.35  1.0
  As  As4  1  0.53  0.78  0.97  1.0
  As  As5  1  0.73  0.82  0.53  1.0
  S  S6  1  0.48  0.34  0.01  1.0
  S  S7  1  0.1  0.05  0.38  1.0
  S  S8  1  0.99  0.66  0.94  1.0
  S  S9  1  0.28  0.48  0.45  1.0
  S  S10  1  0.0  0.74  0.43  1.0
  S  S11  1  0.19  0.17  0.5  1.0
  S  S12  1  0.3  0.56  0.94  1.0
  S  S13  1  0.8  0.87  0.87  1.0
  O  O14  1  0.31  0.38  0.35  1.0
  O  O15  1  0.67  0.08  0.28  1.0
  O  O16  1  0.51  0.45  0.91  1.0
  O  O17  1  0.97  0.84  0.53  1.0
  O  O18  1  0.77  0.77  0.97  1.0
  O  O19  1  0.6  0.28  0.94  1.0
  O  O20  1  0.69  0.94  0.94  1.0
  O  O21  1  0.88  0.52  0.84  1.0
  O  O22  1  0.91  0.48  0.34  1.0
  O  O23  1  0.49  0.67  0.38  1.0
  O  O24  1  0.61  0.13  0.59  1.0
  O  O25  1  0.58  0.87  0.1  1.0
  O  O26  1  0.71  0.34  0.77  1.0
  O  O27  1  0.8  0.55  0.5  1.0
  O  O28  1  0.41  0.69  0.03  1.0
  O  O29  1  0.38  0.73  0.54  1.0
  F  F30  1  0.76  0.13  0.88  1.0
  F  F31  1  0.54  0.23  0.34  1.0
  F  F32  1  0.37  0.56  0.91  1.0
  F  F33  1  0.72  0.95  0.4  1.0
  F  F34  1  0.57  0.26  0.47  1.0
  F  F35  1  0.54  0.09  0.03  1.0
  F  F36  1  0.52  0.05  0.11  1.0
  F  F37  1  0.54  0.48  0.28  1.0
  F  F38  1  0.92  0.66  0.97  1.0
  F  F39  1  0.34  0.59  0.78  1.0
  F  F40  1  0.32  0.55  0.55  1.0
  F  F41  1  0.75  0.98  0.53  1.0
  F  F42  1  0.96  0.69  0.45  1.0
  F  F43  1  0.74  0.73  0.59  1.0
  F  F44  1  0.49  0.03  0.66  1.0
  F  F45  1  0.95  0.62  0.1  1.0
  F  F46  1  0.53  0.08  0.99  1.0
  F  F47  1  0.8  0.19  0.22  1.0
  F  F48  1  0.32  0.53  0.43  1.0
  F  F49  1  0.76  0.16  0.77  1.0
  F  F50  1  0.97  0.66  0.33  1.0
  F  F51  1  0.6  0.63  0.66  1.0
  F  F52  1  0.69  0.58  0.22  1.0
  F  F53  1  0.75  0.12  0.85  1.0

data_CuAs2S4(O2F3)4
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.69
_cell_length_b   9.2
_cell_length_c   13.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuAs2S4(O2F3)4
_chemical_formula_sum   'Cu2 As4 S8 O16 F24'
_cell_volume   902.25
_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  0.2  0.56  0.39  1.0
  As  As2  1  0.24  0.09  0.57  1.0
  As  As3  1  0.27  0.47  0.18  1.0
  As  As4  1  0.44  0.65  0.61  1.0
  As  As5  1  0.47  0.03  0.22  1.0
  S  S6  1  0.01  0.06  0.34  1.0
  S  S7  1  0.2  0.13  0.13  1.0
  S  S8  1  0.52  0.99  0.66  1.0
  S  S9  1  0.7  0.06  0.44  1.0
  S  S10  1  0.72  0.55  0.52  1.0
  S  S11  1  0.81  0.5  0.83  1.0
  S  S12  1  0.9  0.62  0.95  1.0
  S  S13  1  1.0  0.57  0.26  1.0
  O  O14  1  0.03  0.47  0.16  1.0
  O  O15  1  0.09  0.66  0.52  1.0
  O  O16  1  0.12  0.16  0.48  1.0
  O  O17  1  0.2  0.5  0.45  1.0
  O  O18  1  0.23  0.03  0.23  1.0
  O  O19  1  0.29  0.23  0.66  1.0
  O  O20  1  0.31  0.06  0.06  1.0
  O  O21  1  0.33  0.72  0.92  1.0
  O  O22  1  0.39  0.41  0.87  1.0
  O  O23  1  0.4  0.06  0.72  1.0
  O  O24  1  0.42  0.9  0.13  1.0
  O  O25  1  0.49  0.09  0.55  1.0
  O  O26  1  0.51  0.62  0.33  1.0
  O  O27  1  0.59  0.97  0.31  1.0
  O  O28  1  0.62  0.46  0.27  1.0
  O  O29  1  0.69  0.65  0.62  1.0
  F  F30  1  0.03  0.67  0.34  1.0
  F  F31  1  0.04  0.55  0.31  1.0
  F  F32  1  0.05  0.9  0.38  1.0
  F  F33  1  0.08  0.03  0.34  1.0
  F  F34  1  0.2  0.78  0.81  1.0
  F  F35  1  0.24  0.23  0.84  1.0
  F  F36  1  0.24  0.12  0.87  1.0
  F  F37  1  0.25  0.15  0.88  1.0
  F  F38  1  0.25  0.47  0.02  1.0
  F  F39  1  0.26  0.41  0.27  1.0
  F  F40  1  0.28  0.6  0.05  1.0
  F  F41  1  0.31  0.78  0.42  1.0
  F  F42  1  0.4  0.34  0.37  1.0
  F  F43  1  0.43  0.53  0.74  1.0
  F  F44  1  0.46  0.72  0.52  1.0
  F  F45  1  0.46  0.66  0.77  1.0
  F  F46  1  0.46  0.97  0.91  1.0
  F  F47  1  0.47  0.01  0.92  1.0
  F  F48  1  0.48  0.89  0.95  1.0
  F  F49  1  0.51  0.34  0.97  1.0
  F  F50  1  0.63  0.09  0.44  1.0
  F  F51  1  0.66  0.22  0.41  1.0
  F  F52  1  0.68  0.57  0.47  1.0
  F  F53  1  0.68  0.45  0.45  1.0

Cu Cu As As As As S S S S S S S S O O O O O O O O O O O O O O O O F F F F F F F F F F F F F F F F F F F F F F F F
Cu Cu As As As As S S S S S S S S O O O O O O O O O O O O O O O O F F F F F F F F F F F F F F F F F F F F F F F F 0 27 o o o 0 22 o o o 0 23 o o o 0 52 o o o 1 13 - - - 1 20 - - - 1 53 - o - 1 30 - o - 2 26 o o o 2 16 o o o 2 21 o o o 3 37 o o o 3 14 o o o 4 28 o o + 4 18 o o o 4 25 o o + 5 43 o o o 5 17 o o o 6 19 o o - 6 16 o o - 7 11 o o o 8 38 o o o 8 21 o o o 9 48 o o o 9 14 o o o 9 40 o o o 10 42 - o o 10 17 - o o 10 50 - o o 12 32 o o o 12 28 o o + 13 18 o o o 13 20 o o o 15 36 o o o 15 33 o - o 15 47 o o o 16 32 o o o 18 38 o o o 21 38 o o o 22 52 o o o 22 27 o o o 22 50 o o o 23 48 o o o 23 40 o o o 23 29 o o o 23 52 o o o 23 37 o o o 23 51 o o o 23 27 o o o 23 43 o o o 24 44 o o o 24 34 o o o 24 49 o o o 28 32 o o - 29 40 o o o 29 51 o o o 30 53 o o o 31 34 o o o 32 39 o o o 33 41 o o o 35 46 o o - 35 36 o o o 37 52 o o o 38 45 o o + 40 48 o o o 40 51 o o o 42 50 o o o 43 51 o o o 49 53 o o o 50 52 o o o 