data_[K4Nd4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Nd  1.1400  1.8500  1.2765
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.8755]
_cell_length_b [15.6121]
_cell_length_c [11.0825]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [KNdBr3]
_chemical_formula_sum '[K4 Nd4 Br12]'
_cell_volume [670.5427]
_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
[
  K  K0  4  0.0000  0.2562  0.2500  1
  Nd  Nd1  4  0.0000  0.0000  0.0000  1
  Br  Br2  8  0.0000  0.3577  0.5624  1
  Br  Br3  4  0.0000  0.0685  0.7500  1
]