data_AlBSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.8
_cell_length_b   5.8
_cell_length_c   5.8
_cell_angle_alpha   145.68
_cell_angle_beta   128.24
_cell_angle_gamma   63.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlBSb2
_chemical_formula_sum   'Al1 B1 Sb2'
_cell_volume   85.35
_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  0.93  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  Sb  Sb2  1  0.71  0.0  0.63  1.0
  Sb  Sb3  1  0.0  0.53  0.3  1.0

data_AlBSb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.42
_cell_length_b   5.06
_cell_length_c   5.8
_cell_angle_alpha   115.88
_cell_angle_beta   107.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlBSb2
_chemical_formula_sum   'Al1 B1 Sb2'
_cell_volume   85.35
_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  0.07  0.07  0.07  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  Sb  Sb2  1  0.08  0.37  0.08  1.0
  Sb  Sb3  1  0.7  0.23  0.23  1.0

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