data_AlGeAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.98
_cell_length_b   3.52
_cell_length_c   7.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlGeAs2
_chemical_formula_sum   'Al1 Ge1 As2'
_cell_volume   74.52
_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
  Ge  Ge3  1  0.0  0.0  0.56  1.0
  As  As1  1  0.49  0.76  0.64  1.0
  As  As2  1  0.49  0.76  0.48  1.0

data_AlGeAs2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.52
_cell_length_b   2.98
_cell_length_c   7.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   AlGeAs2
_chemical_formula_sum   'Al1 Ge1 As2'
_cell_volume   74.52
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Ge  Ge1  1  0.0  0.0  0.56  1.0
  As  As2  1  0.76  0.5  0.48  1.0
  As  As3  1  0.76  0.5  0.64  1.0

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