data_AlZn2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.02
_cell_length_b   6.02
_cell_length_c   6.02
_cell_angle_alpha   153.72
_cell_angle_beta   145.69
_cell_angle_gamma   43.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlZn2B
_chemical_formula_sum   'Al1 Zn2 B1'
_cell_volume   54.28
_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  0.59  1.0
  Zn  Zn2  1  0.0  0.78  0.52  1.0
  Zn  Zn3  1  0.37  0.0  0.06  1.0
  B  B1  1  0.0  0.0  0.0  1.0

data_AlZn2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.74
_cell_length_b   3.55
_cell_length_c   6.02
_cell_angle_alpha   107.15
_cell_angle_beta   103.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlZn2B
_chemical_formula_sum   'Al1 Zn2 B1'
_cell_volume   54.28
_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  0.59  0.59  1.0
  Zn  Zn1  1  0.0  0.06  0.69  1.0
  Zn  Zn2  1  0.22  0.75  0.75  1.0
  B  B3  1  0.0  0.0  0.0  1.0

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