data_[Ba1Cr2B2O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Cr  1.6600  1.4000  0.9400
  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 [5.4334]
_cell_length_b [5.9915]
_cell_length_c [6.0404]
_cell_angle_alpha [72.8722]
_cell_angle_beta [67.3822]
_cell_angle_gamma [72.2050]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaCr2(BO3)2]
_chemical_formula_sum '[Ba1 Cr2 B2 O6]'
_cell_volume [169.2930]
_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  0.5000  0.5000  0.5000  1.0
  Cr  Cr1  2  0.2324  0.1160  0.1939  1.0
  B  B2  2  0.2303  0.0294  0.7117  1.0
  O  O3  2  0.1639  0.8082  0.7888  1.0
  O  O4  2  0.1706  0.1995  0.5174  1.0
  O  O5  2  0.3761  0.0853  0.8313  1.0
]