data_AlGe2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.08
_cell_length_b   3.08
_cell_length_c   7.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlGe2B
_chemical_formula_sum   'Al1 Ge2 B1'
_cell_volume   63.8
_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  0.7  0.0  0.22  1.0
  Ge  Ge2  1  0.7  0.0  0.51  1.0
  Ge  Ge3  1  0.0  0.0  0.36  1.0
  B  B1  1  0.0  0.0  0.84  1.0

data_AlGe2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   3.08
_cell_length_c   7.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlGe2B
_chemical_formula_sum   'Al1 Ge2 B1'
_cell_volume   63.8
_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  0.7  0.0  0.22  1.0
  Ge  Ge1  1  0.0  0.0  0.36  1.0
  Ge  Ge2  1  0.7  0.0  0.51  1.0
  B  B3  1  0.0  0.0  0.84  1.0

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