data_[Ba3Cu36As18]
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
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [11.5588]
_cell_length_b [11.5588]
_cell_length_c [8.5678]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba(Cu2As)6]
_chemical_formula_sum '[Ba3 Cu36 As18]'
_cell_volume [991.3438]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0000  1.0
  Cu  Cu1  18  0.0000  0.3268  0.5000  1.0
  Cu  Cu2  18  0.0817  0.1635  0.3729  1.0
  As  As3  18  0.0607  0.5303  0.3399  1.0
]