data_[Al5Cu1Mo2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Cu  1.9000  1.3500  0.8200
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.7695]
_cell_length_b [3.7695]
_cell_length_c [8.2647]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Al5CuMo2]
_chemical_formula_sum '[Al5 Cu1 Mo2]'
_cell_volume [117.4356]
_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  4  0.0000  0.5000  0.2623  1.0
  Al  Al1  1  0.5000  0.5000  0.0000  1.0
  Cu  Cu2  1  0.0000  0.0000  0.5000  1.0
  Mo  Mo3  1  0.0000  0.0000  0.0000  1.0
  Mo  Mo4  1  0.5000  0.5000  0.5000  1.0
]