data_Al2GeAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.6
_cell_length_b   5.6
_cell_length_c   5.6
_cell_angle_alpha   139.84
_cell_angle_beta   139.84
_cell_angle_gamma   58.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2GeAs
_chemical_formula_sum   'Al2 Ge1 As1'
_cell_volume   72.48
_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  0.92  0.45  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Ge  Ge3  1  0.0  0.0  0.9  1.0
  As  As2  1  0.92  0.0  0.45  1.0

data_Al2GeAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.85
_cell_length_b   3.85
_cell_length_c   5.6
_cell_angle_alpha   110.08
_cell_angle_beta   110.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2GeAs
_chemical_formula_sum   'Al2 Ge1 As1'
_cell_volume   72.48
_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
  Al  Al1  1  0.53  0.45  0.53  1.0
  Ge  Ge2  1  0.9  0.9  0.9  1.0
  As  As3  1  0.45  0.53  0.53  1.0

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