data_[Nd4B4O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [P-1]
_cell_length_a [6.3936]
_cell_length_b [6.5970]
_cell_length_c [6.6035]
_cell_angle_alpha [93.5604]
_cell_angle_beta [105.6531]
_cell_angle_gamma [106.8244]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NdBO3]
_chemical_formula_sum '[Nd4 B4 O12]'
_cell_volume [253.7309]
_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
[
  Nd  Nd0  2  0.0470  0.2641  0.3315  1.0
  Nd  Nd1  2  0.4421  0.8099  0.2212  1.0
  B  B2  2  0.0162  0.2412  0.7790  1.0
  B  B3  2  0.4807  0.2716  0.2664  1.0
  O  O4  2  0.0453  0.7765  0.0384  1.0
  O  O5  2  0.0893  0.6447  0.3664  1.0
  O  O6  2  0.1496  0.1343  0.7131  1.0
  O  O7  2  0.3753  0.1289  0.3866  1.0
  O  O8  2  0.3831  0.7977  0.8358  1.0
  O  O9  2  0.4255  0.4557  0.2495  1.0
]