data_Al2BMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   4.81
_cell_angle_alpha   137.69
_cell_angle_beta   136.28
_cell_angle_gamma   62.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2BMo
_chemical_formula_sum   'Al2 B1 Mo1'
_cell_volume   51.16
_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  0.74  0.0  0.01  1.0
  Al  Al1  1  0.0  0.79  0.1  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.0  0.0  0.11  1.0

data_Al2BMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.47
_cell_length_b   3.58
_cell_length_c   4.81
_cell_angle_alpha   111.86
_cell_angle_beta   111.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2BMo
_chemical_formula_sum   'Al2 B1 Mo1'
_cell_volume   51.16
_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  0.01  0.27  1.0
  Al  Al1  1  0.21  0.31  0.31  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.0  0.11  0.11  1.0

Al Al B Mo
Al Al B Mo 0 3 + o o 1 3 o + o 2 3 o o o 