data_AlSiAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   4.54
_cell_angle_alpha   115.22
_cell_angle_beta   115.22
_cell_angle_gamma   98.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlSiAs2
_chemical_formula_sum   'Al1 Si1 As2'
_cell_volume   70.22
_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  0.0  0.0  0.96  1.0
  As  As1  1  0.43  0.0  0.48  1.0
  As  As2  1  0.0  0.43  0.48  1.0

data_AlSiAs2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.93
_cell_length_b   6.88
_cell_length_c   4.54
_cell_angle_alpha   90.0
_cell_angle_beta   130.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   AlSiAs2
_chemical_formula_sum   'Al2 Si2 As4'
_cell_volume   140.44
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Si  Si1  2  0.0  0.0  0.04  1.0
  As  As2  4  0.28  0.28  0.52  1.0

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