data_[Nd3I7Br1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [8.8736]
_cell_length_b [8.8736]
_cell_length_c [7.6874]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Nd3I7Br]
_chemical_formula_sum '[Nd3 I7 Br1]'
_cell_volume [524.2182]
_cell_formula_units_Z [1]
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  3  0.1654  0.3307  0.2204  1
  I  I1  3  0.0033  0.5017  0.4569  1
  I  I2  3  0.3307  0.1654  0.9824  1
  I  I3  1  0.3333  0.6667  0.9731  1
  Br  Br4  1  0.0000  0.0000  0.4329  1
]