data_Al3Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.42
_cell_length_b   8.42
_cell_length_c   8.4
_cell_angle_alpha   101.74
_cell_angle_beta   101.74
_cell_angle_gamma   24.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3Mo
_chemical_formula_sum   'Al12 Mo4'
_cell_volume   243.8
_cell_formula_units_Z   4
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  0.39  0.0  0.05  1.0
  Al  Al1  1  0.05  0.0  0.93  1.0
  Al  Al2  1  0.31  0.0  0.16  1.0
  Al  Al3  1  0.26  0.0  0.86  1.0
  Al  Al4  1  0.44  0.0  0.35  1.0
  Al  Al5  1  0.65  0.0  0.29  1.0
  Al  Al6  1  0.22  0.0  0.8  1.0
  Al  Al7  1  0.0  0.0  0.65  1.0
  Al  Al8  1  0.94  0.0  0.74  1.0
  Al  Al9  1  0.7  0.0  0.57  1.0
  Al  Al10  1  0.48  0.0  0.42  1.0
  Al  Al11  1  0.76  0.0  0.47  1.0
  Mo  Mo12  1  0.68  0.0  0.64  1.0
  Mo  Mo13  1  0.02  0.0  0.58  1.0
  Mo  Mo14  1  0.03  0.0  0.87  1.0
  Mo  Mo15  1  0.67  0.0  0.34  1.0

data_Al3Mo
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.61
_cell_length_b   8.4
_cell_length_c   8.42
_cell_angle_alpha   101.74
_cell_angle_beta   102.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Al3Mo
_chemical_formula_sum   'Al12 Mo4'
_cell_volume   243.8
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.0  0.06  0.96  1.0
  Al  Al1  2  0.0  0.18  0.3  1.0
  Al  Al2  2  0.0  0.24  0.09  1.0
  Al  Al3  2  0.0  0.31  0.13  1.0
  Al  Al4  2  0.0  0.36  0.41  1.0
  Al  Al5  2  0.0  0.46  0.35  1.0
  Mo  Mo6  2  0.0  0.23  0.32  1.0
  Mo  Mo7  2  0.0  0.47  0.67  1.0

Al Al Al Al Al Al Al Al Al Al Al Al Mo Mo Mo Mo