data_[Nd6Fe6Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Fe  1.8300  1.4000  0.8525
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.9604]
_cell_length_b [3.9604]
_cell_length_c [33.5305]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [NdFeCl]
_chemical_formula_sum '[Nd6 Fe6 Cl6]'
_cell_volume [455.4651]
_cell_formula_units_Z [6]
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  0.0000  0.0000  0.8378  1
  Nd  Nd1  3  0.0000  0.0000  0.9606  1
  Fe  Fe2  3  0.0000  0.0000  0.2325  1
  Fe  Fe3  3  0.0000  0.0000  0.5659  1
  Cl  Cl4  3  0.0000  0.0000  0.4512  1
  Cl  Cl5  3  0.0000  0.0000  0.6805  1
]