data_Sc5As4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.23
_cell_length_b   8.23
_cell_length_c   5.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc5As4
_chemical_formula_sum   'Sc10 As8'
_cell_volume   343.42
_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
  Sc  Sc8  1  0.01  0.22  0.39  1.0
  Sc  Sc9  1  0.21  0.0  0.39  1.0
  Sc  Sc10  1  0.9  0.91  0.39  1.0
  Sc  Sc11  1  0.1  0.91  0.46  1.0
  Sc  Sc12  1  0.03  0.0  0.46  1.0
  Sc  Sc13  1  0.99  0.22  0.46  1.0
  Sc  Sc14  1  0.0  0.75  0.92  1.0
  Sc  Sc15  1  0.12  0.38  0.0  1.0
  Sc  Sc16  1  0.12  0.38  0.92  1.0
  Sc  Sc17  1  0.0  0.75  0.0  1.0
  As  As0  1  0.0  0.0  0.92  1.0
  As  As1  1  0.0  0.0  0.0  1.0
  As  As2  1  0.63  0.81  0.39  1.0
  As  As3  1  0.98  0.0  0.39  1.0
  As  As4  1  0.51  0.32  0.39  1.0
  As  As5  1  0.49  0.32  0.46  1.0
  As  As6  1  0.25  0.0  0.46  1.0
  As  As7  1  0.37  0.81  0.46  1.0

data_Sc5As4
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.85
_cell_length_b   8.23
_cell_length_c   8.23
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc5As4
_chemical_formula_sum   'Sc10 As8'
_cell_volume   343.42
_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
  Sc  Sc0  1  0.0  0.0  0.75  1.0
  Sc  Sc1  1  0.0  0.12  0.38  1.0
  Sc  Sc2  1  0.39  0.01  0.22  1.0
  Sc  Sc3  1  0.39  0.21  0.0  1.0
  Sc  Sc4  1  0.39  0.9  0.91  1.0
  Sc  Sc5  1  0.46  0.03  0.0  1.0
  Sc  Sc6  1  0.46  0.1  0.91  1.0
  Sc  Sc7  1  0.46  0.99  0.22  1.0
  Sc  Sc8  1  0.92  0.0  0.75  1.0
  Sc  Sc9  1  0.92  0.12  0.38  1.0
  As  As10  1  0.0  0.0  0.0  1.0
  As  As11  1  0.39  0.51  0.32  1.0
  As  As12  1  0.39  0.63  0.81  1.0
  As  As13  1  0.39  0.98  0.0  1.0
  As  As14  1  0.46  0.25  0.0  1.0
  As  As15  1  0.46  0.37  0.81  1.0
  As  As16  1  0.46  0.49  0.32  1.0
  As  As17  1  0.92  0.0  0.0  1.0

Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc As As As As As As As As
Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc As As As As As As As As 0 5 - o o 1 16 o o o 1 3 o - o 1 17 o - o 2 13 o + o 2 12 o o o 3 16 o + o 4 13 - o o 6 9 o o + 7 8 o o - 10 11 o o + 12 17 o o o 14 15 o o o 16 17 o - o 