data_[Ba4Cu12Sb8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Cu  1.9000  1.3500  0.8200
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.6147]
_cell_length_b [4.4092]
_cell_length_c [8.1994]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.8330]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaCu3Sb2]
_chemical_formula_sum '[Ba4 Cu12 Sb8]'
_cell_volume [549.4470]
_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
[
  Ba  Ba0  4  0.1487  0.0000  0.0772  1.0
  Cu  Cu1  4  0.0263  0.0000  0.3813  1.0
  Cu  Cu2  4  0.0818  0.5000  0.6063  1.0
  Cu  Cu3  4  0.1948  0.5000  0.4639  1.0
  Sb  Sb4  4  0.0232  0.5000  0.2125  1.0
  Sb  Sb5  4  0.1843  0.0000  0.6673  1.0
]