data_[Lu4Al3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Lu  1.2700  1.7500  1.0010
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.6178]
_cell_length_b [5.6178]
_cell_length_c [5.9261]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [Lu4Al3]
_chemical_formula_sum '[Lu4 Al3]'
_cell_volume [161.9691]
_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
[
  Lu  Lu0  2  0.0000  0.0000  0.2439  1.0
  Lu  Lu1  2  0.3333  0.6667  0.5000  1.0
  Al  Al2  3  0.0000  0.5000  0.0000  1.0
]