data_Sc5As3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.77
_cell_length_b   8.19
_cell_length_c   7.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc5As3
_chemical_formula_sum   'Sc20 As12'
_cell_volume   640.27
_cell_formula_units_Z   4
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
  Sc  Sc0  1  0.0  0.76  0.87  1.0
  Sc  Sc1  1  0.15  0.43  0.24  1.0
  Sc  Sc2  1  0.76  0.67  0.39  1.0
  Sc  Sc3  1  0.62  0.52  0.02  1.0
  Sc  Sc4  1  0.76  0.43  0.39  1.0
  Sc  Sc5  1  0.62  0.76  0.02  1.0
  Sc  Sc6  1  0.0  0.52  0.87  1.0
  Sc  Sc7  1  0.15  0.67  0.24  1.0
  Sc  Sc8  1  0.36  0.14  0.21  1.0
  Sc  Sc9  1  0.79  0.05  0.84  1.0
  Sc  Sc10  1  0.4  0.05  0.06  1.0
  Sc  Sc11  1  0.98  0.14  0.42  1.0
  Sc  Sc12  1  0.72  0.14  0.41  1.0
  Sc  Sc13  1  0.43  0.05  0.05  1.0
  Sc  Sc14  1  0.04  0.05  0.85  1.0
  Sc  Sc15  1  0.34  0.14  0.22  1.0
  Sc  Sc16  1  0.61  0.14  0.72  1.0
  Sc  Sc17  1  0.54  0.05  0.09  1.0
  Sc  Sc18  1  0.16  0.05  0.54  1.0
  Sc  Sc19  1  0.23  0.14  0.18  1.0
  As  As20  1  0.57  0.14  0.03  1.0
  As  As21  1  0.58  0.05  0.66  1.0
  As  As22  1  0.2  0.05  0.23  1.0
  As  As23  1  0.19  0.14  0.6  1.0
  As  As24  1  0.24  0.18  0.8  1.0
  As  As25  1  0.91  0.01  0.16  1.0
  As  As26  1  0.53  0.08  0.47  1.0
  As  As27  1  0.86  0.11  0.1  1.0
  As  As28  1  0.53  0.01  0.47  1.0
  As  As29  1  0.86  0.18  0.1  1.0
  As  As30  1  0.24  0.11  0.8  1.0
  As  As31  1  0.91  0.08  0.16  1.0

data_Sc5As3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   7.26
_cell_length_b   8.19
_cell_length_c   10.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Sc5As3
_chemical_formula_sum   'Sc20 As12'
_cell_volume   640.27
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Sc  Sc0  2  0.09  0.55  0.73  1.0
  Sc  Sc1  2  0.21  0.45  0.9  1.0
  Sc  Sc2  2  0.22  0.45  0.16  1.0
  Sc  Sc3  2  0.24  0.17  0.12  1.0
  Sc  Sc4  2  0.24  0.93  0.12  1.0
  Sc  Sc5  2  0.39  0.93  0.74  1.0
  Sc  Sc6  2  0.39  0.17  0.74  1.0
  Sc  Sc7  2  0.41  0.45  0.54  1.0
  Sc  Sc8  2  0.42  0.45  0.52  1.0
  Sc  Sc9  2  0.46  0.45  0.66  1.0
  As  As10  2  0.03  0.45  0.7  1.0
  As  As11  2  0.16  0.58  0.36  1.0
  As  As12  2  0.16  0.51  0.36  1.0
  As  As13  2  0.4  0.55  0.69  1.0
  As  As14  2  0.47  0.51  0.97  1.0
  As  As15  2  0.47  0.58  0.97  1.0

Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc As As As As As As As As As As As As
Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc As As As As As As As As As As As As 0 6 o o o 0 14 o + o 1 7 o o o 2 4 o o o 3 5 o o o 4 12 o o o 8 15 o o o 9 21 o o o 9 16 o o o 9 29 o o + 9 27 o o + 9 14 + o o 10 13 o o o 11 31 o o o 11 25 o o o 11 18 + o o 11 23 + o o 11 12 o o o 12 28 o o o 12 26 o o o 12 21 o o o 12 16 o o o 12 31 o o o 12 27 o o o 12 29 o o o 14 25 - o + 14 31 - o + 14 27 - o + 14 30 o o o 14 24 o o o 14 23 o o o 14 18 o o o 16 21 o o o 17 20 o o o 18 23 o o o 19 22 o o o 24 30 o o o 25 31 o o o 26 28 o o o 27 29 o o o 