data_[Al4B4Mo4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  B  2.0400  0.8500  0.4100
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.5488]
_cell_length_b [2.9805]
_cell_length_c [6.3201]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.5808]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [AlBMo]
_chemical_formula_sum '[Al4 B4 Mo4]'
_cell_volume [162.2396]
_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  2  0.0000  0.0000  0.0000  1
  Al  Al1  2  0.0000  0.5000  0.5000  1
  B  B2  4  0.2304  0.0000  0.4328  1
  Mo  Mo3  4  0.2355  0.0000  0.8017  1
]