data_SiB2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.31
_cell_length_b   4.31
_cell_length_c   4.31
_cell_angle_alpha   138.25
_cell_angle_beta   105.48
_cell_angle_gamma   89.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiB2As
_chemical_formula_sum   'Si1 B2 As1'
_cell_volume   49.31
_cell_formula_units_Z   1
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  Si3  1  0.0  0.0  0.0  1.0
  B  B1  1  0.54  0.0  0.48  1.0
  B  B2  1  0.0  0.61  0.59  1.0
  As  As0  1  0.0  0.0  0.07  1.0

data_SiB2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   4.31
_cell_length_c   4.31
_cell_angle_alpha   74.52
_cell_angle_beta   69.12
_cell_angle_gamma   69.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiB2As
_chemical_formula_sum   'Si1 B2 As1'
_cell_volume   49.31
_cell_formula_units_Z   1
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
  B  B1  1  0.59  -0.0  0.02  1.0
  B  B2  1  0.94  0.54  0.52  1.0
  As  As3  1  0.07  -0.0  0.93  1.0

Si B B As
Si B B As 0 3 o o o 0 1 o o o 0 1 - - - 0 1 - o o 0 1 - o - 0 2 o - - 1 2 o - - 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 2 + o + 1 3 o o o 1 3 + + + 1 3 + o o 1 3 + o + 1 1 o + + 2 3 o + + 