data_Si4As5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.06
_cell_length_b   8.06
_cell_length_c   5.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si4As5
_chemical_formula_sum   'Si8 As10'
_cell_volume   315.55
_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
  Si  Si10  1  0.0  0.0  0.81  1.0
  Si  Si11  1  0.0  0.0  0.0  1.0
  Si  Si12  1  0.49  0.58  0.21  1.0
  Si  Si13  1  0.08  0.0  0.21  1.0
  Si  Si14  1  0.46  0.4  0.21  1.0
  Si  Si15  1  0.54  0.4  0.4  1.0
  Si  Si16  1  0.97  0.0  0.4  1.0
  Si  Si17  1  0.51  0.58  0.4  1.0
  As  As0  1  0.91  0.04  0.21  1.0
  As  As1  1  0.23  0.0  0.21  1.0
  As  As2  1  0.88  0.93  0.21  1.0
  As  As3  1  0.12  0.93  0.4  1.0
  As  As4  1  0.82  0.0  0.4  1.0
  As  As5  1  0.09  0.04  0.4  1.0
  As  As6  1  0.0  0.65  0.81  1.0
  As  As7  1  0.03  0.33  0.0  1.0
  As  As8  1  0.03  0.33  0.81  1.0
  As  As9  1  0.0  0.65  0.0  1.0

data_Si4As5
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.61
_cell_length_b   8.06
_cell_length_c   8.06
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si4As5
_chemical_formula_sum   'Si8 As10'
_cell_volume   315.55
_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
  Si  Si0  1  0.0  0.0  0.0  1.0
  Si  Si1  1  0.21  0.08  0.0  1.0
  Si  Si2  1  0.21  0.46  0.4  1.0
  Si  Si3  1  0.21  0.49  0.58  1.0
  Si  Si4  1  0.4  0.51  0.58  1.0
  Si  Si5  1  0.4  0.54  0.4  1.0
  Si  Si6  1  0.4  0.97  0.0  1.0
  Si  Si7  1  0.81  0.0  0.0  1.0
  As  As8  1  0.0  0.0  0.65  1.0
  As  As9  1  0.0  0.03  0.33  1.0
  As  As10  1  0.21  0.23  0.0  1.0
  As  As11  1  0.21  0.88  0.93  1.0
  As  As12  1  0.21  0.91  0.04  1.0
  As  As13  1  0.4  0.09  0.04  1.0
  As  As14  1  0.4  0.12  0.93  1.0
  As  As15  1  0.4  0.82  0.0  1.0
  As  As16  1  0.81  0.0  0.65  1.0
  As  As17  1  0.81  0.03  0.33  1.0

Si Si Si Si Si Si Si Si As As As As As As As As As As