data_SiGeAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83
_cell_length_b   5.83
_cell_length_c   5.83
_cell_angle_alpha   145.32
_cell_angle_beta   136.34
_cell_angle_gamma   56.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiGeAs2
_chemical_formula_sum   'Si1 Ge1 As2'
_cell_volume   77.34
_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
  Ge  Ge2  1  0.0  0.0  0.13  1.0
  As  As0  1  0.74  0.0  0.9  1.0
  As  As1  1  0.0  0.17  0.23  1.0

data_SiGeAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.48
_cell_length_b   4.34
_cell_length_c   5.83
_cell_angle_alpha   111.83
_cell_angle_beta   107.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiGeAs2
_chemical_formula_sum   'Si1 Ge1 As2'
_cell_volume   77.34
_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
  Ge  Ge1  1  0.87  0.87  0.87  1.0
  As  As2  1  0.77  0.94  0.94  1.0
  As  As3  1  0.84  0.1  0.84  1.0

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