data_[Ca8Nd2B6O20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Nd  1.1400  1.8500  1.2765
  B  2.0400  0.8500  0.4100
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.0968]
_cell_length_b [15.9824]
_cell_length_c [3.5727]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.2236]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ca4NdB3O10]
_chemical_formula_sum '[Ca8 Nd2 B6 O20]'
_cell_volume [453.4926]
_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
[
  Ca  Ca0  4  0.2348  0.3185  0.3414  1
  Ca  Ca1  4  0.3604  0.1133  0.6729  1
  Nd  Nd2  2  0.0039  0.0000  0.0036  1
  B  B3  4  0.0499  0.1957  0.9174  1
  B  B4  2  0.1214  0.5000  0.2981  1
  O  O5  4  0.0346  0.2705  0.7225  1
  O  O6  4  0.0358  0.4248  0.2488  1
  O  O7  4  0.2065  0.1715  0.1165  1
  O  O8  4  0.4096  0.3548  0.9180  1
  O  O9  2  0.1836  0.0000  0.5850  1
  O  O10  2  0.2958  0.5000  0.3977  1
]