data_AlB2Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   4.51
_cell_angle_alpha   136.02
_cell_angle_beta   136.02
_cell_angle_gamma   63.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlB2Pt
_chemical_formula_sum   'Al1 B2 Pt1'
_cell_volume   43.79
_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  0.83  1.0
  B  B1  1  0.0  0.69  0.91  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  Pt  Pt3  1  0.69  0.0  0.91  1.0

data_AlB2Pt
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.38
_cell_length_b   3.38
_cell_length_c   4.51
_cell_angle_alpha   111.99
_cell_angle_beta   111.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlB2Pt
_chemical_formula_sum   'Al1 B2 Pt1'
_cell_volume   43.79
_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  0.17  0.0  0.17  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  B  B2  1  0.78  0.69  0.78  1.0
  Pt  Pt3  1  0.09  0.0  0.78  1.0

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