data_AlSiAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.28
_cell_length_b   4.62
_cell_length_c   4.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlSiAs2
_chemical_formula_sum   'Al1 Si1 As2'
_cell_volume   70.34
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Si  Si3  1  0.64  0.0  0.32  1.0
  As  As1  1  0.0  0.31  0.32  1.0
  As  As2  1  0.64  0.31  0.0  1.0

data_AlSiAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   4.62
_cell_length_c   4.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlSiAs2
_chemical_formula_sum   'Al1 Si1 As2'
_cell_volume   70.34
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Si  Si1  1  0.64  0.0  0.32  1.0
  As  As2  1  0.0  0.31  0.32  1.0
  As  As3  1  0.64  0.31  0.0  1.0

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