data_[Al1Cu2Mo1]
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 [Pm]
_cell_length_a [2.6356]
_cell_length_b [4.0638]
_cell_length_c [5.2669]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.5533]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [AlCu2Mo]
_chemical_formula_sum '[Al1 Cu2 Mo1]'
_cell_volume [55.0634]
_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  0.7030  0.5000  0.7488  1
  Cu  Cu1  1  0.4169  0.5000  0.2243  1
  Cu  Cu2  1  0.7896  0.0000  0.0139  1
  Mo  Mo3  1  0.0905  0.0000  0.5129  1
]