data_[Nd3Br7Cl1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Br  2.9600  1.1500  0.8825
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [8.5034]
_cell_length_b [8.5034]
_cell_length_c [7.0108]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Nd3Br7Cl]
_chemical_formula_sum '[Nd3 Br7 Cl1]'
_cell_volume [439.0184]
_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  0.0019  0.5009  0.7801  1
  Br  Br1  3  0.1728  0.3456  0.0152  1
  Br  Br2  3  0.3464  0.1732  0.5463  1
  Br  Br3  1  0.6667  0.3333  0.0229  1
  Cl  Cl4  1  0.3333  0.6667  0.5672  1
]