data_[Rb2Ba1B1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Rb  0.8200  2.3500  1.6600
  Ba  0.8900  2.1500  1.4900
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.2121]
_cell_length_b [7.6572]
_cell_length_c [7.8907]
_cell_angle_alpha [114.7905]
_cell_angle_beta [98.8714]
_cell_angle_gamma [101.8546]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Rb2BaB]
_chemical_formula_sum '[Rb2 Ba1 B1]'
_cell_volume [217.6857]
_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
[
  Rb  Rb0  1  0.7871  0.0592  0.6001  1
  Rb  Rb1  1  0.8336  0.3887  0.2861  1
  Ba  Ba2  1  0.1199  0.6819  0.8930  1
  B  B3  1  0.4636  0.4496  0.6525  1
]