data_[Rb4Ca4B4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Rb  0.8200  2.3500  1.6600
  Ca  1.0000  1.8000  1.1400
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.5921]
_cell_length_b [4.2433]
_cell_length_c [14.0826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2073]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [RbCaB]
_chemical_formula_sum '[Rb4 Ca4 B4]'
_cell_volume [495.4568]
_cell_formula_units_Z [4]
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  4  0.0707  0.5000  0.8400  1
  Ca  Ca1  4  0.1707  0.0000  0.5879  1
  B  B2  4  0.0312  0.5000  0.4547  1
]