data_[Nd3Se1Br7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Se  2.5500  1.1500  1.0133
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [8.6861]
_cell_length_b [8.6861]
_cell_length_c [7.0282]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Nd3SeBr7]
_chemical_formula_sum '[Nd3 Se1 Br7]'
_cell_volume [459.2249]
_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  0.0117  0.5058  0.2240  1.0
  Se  Se1  1  0.3333  0.6667  0.4415  1.0
  Br  Br2  3  0.1740  0.3480  0.9889  1.0
  Br  Br3  3  0.3506  0.1753  0.4401  1.0
  Br  Br4  1  0.6667  0.3333  0.9846  1.0
]