data_[Ba4Gd4B6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Gd  1.2000  1.8000  1.0750
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [3.4988]
_cell_length_b [18.8965]
_cell_length_c [6.3033]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ba2Gd2B3]
_chemical_formula_sum '[Ba4 Gd4 B6]'
_cell_volume [416.7355]
_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  0.0000  0.1147  0.5000  1
  Gd  Gd1  4  0.0000  0.3668  0.0000  1
  B  B2  4  0.0000  0.2337  0.0000  1
  B  B3  2  0.0000  0.5000  0.0000  1
]