data_[Nd12Ni4S2Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Ni  1.9100  1.3500  0.7400
  S  2.5800  1.0000  0.8800
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.0805]
_cell_length_b [12.1313]
_cell_length_c [7.4373]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4756]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd6Ni2SCl3]
_chemical_formula_sum '[Nd12 Ni4 S2 Cl6]'
_cell_volume [605.9044]
_cell_formula_units_Z [2]
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  8  0.2459  0.1744  0.2138  1.0
  Nd  Nd1  4  0.2211  0.5000  0.2095  1.0
  Ni  Ni2  4  0.0000  0.3325  0.0000  1.0
  S  S3  2  0.0000  0.0000  0.0000  1.0
  Cl  Cl4  4  0.0000  0.1576  0.5000  1.0
  Cl  Cl5  2  0.0000  0.5000  0.5000  1.0
]