data_[Ba1Al1Cu2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Al  1.6100  1.2500  0.6750
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [3.3170]
_cell_length_b [4.1755]
_cell_length_c [6.6035]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0624]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [BaAlCu2]
_chemical_formula_sum '[Ba1 Al1 Cu2]'
_cell_volume [90.0530]
_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
[
  Ba  Ba0  1  0.0000  0.5000  0.5000  1
  Al  Al1  1  0.5000  0.5000  0.0000  1
  Cu  Cu2  2  0.2920  0.0000  0.1487  1
]