data_[Ba4Cu2B4O12]
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
  B  2.0400  0.8500  0.4100
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.1285]
_cell_length_b [5.0762]
_cell_length_c [6.3340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.0956]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2Cu(BO3)2]
_chemical_formula_sum '[Ba4 Cu2 B4 O12]'
_cell_volume [318.5404]
_cell_formula_units_Z [2]
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  0.1947  0.5000  0.2008  1.0
  Cu  Cu1  2  0.0000  0.5000  0.5000  1.0
  B  B2  4  0.0110  0.0000  0.2754  1.0
  O  O3  8  0.0638  0.2344  0.7577  1.0
  O  O4  4  0.1447  0.0000  0.3287  1.0
]