data_[Ca4Nb4B4O20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Nb  1.6000  1.4500  0.8200
  B  2.0400  0.8500  0.4100
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.5065]
_cell_length_b [8.5035]
_cell_length_c [7.2937]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.4462]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaNbBO5]
_chemical_formula_sum '[Ca4 Nb4 B4 O20]'
_cell_volume [367.3717]
_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
[
  Ca  Ca0  4  0.0000  0.3425  0.2500  1
  Nb  Nb1  4  0.0000  0.0000  0.0000  1
  B  B2  4  0.0000  0.3167  0.7500  1
  O  O3  8  0.0954  0.2154  0.6336  1
  O  O4  8  0.1772  0.4245  0.8951  1
  O  O5  4  0.0000  0.0820  0.2500  1
]