data_[Ba1Zn2B2O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Zn  1.6500  1.3500  0.8800
  B  2.0400  0.8500  0.4100
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0487]
_cell_length_b [5.2250]
_cell_length_c [6.9776]
_cell_angle_alpha [86.3321]
_cell_angle_beta [73.1169]
_cell_angle_gamma [61.7569]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaZn2(BO3)2]
_chemical_formula_sum '[Ba1 Zn2 B2 O6]'
_cell_volume [154.5748]
_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  1.0
  Zn  Zn1  2  0.4366  0.8079  0.1422  1.0
  B  B2  2  0.2596  0.8180  0.7785  1.0
  O  O3  2  0.0178  0.0543  0.7308  1.0
  O  O4  2  0.3122  0.5374  0.7472  1.0
  O  O5  2  0.4861  0.8497  0.8417  1.0
]