data_[Nd4Ni1S1Cl2]
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 [P2/m]
_cell_length_a [7.2197]
_cell_length_b [3.9574]
_cell_length_c [7.4078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0658]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Nd4NiSCl2]
_chemical_formula_sum '[Nd4 Ni1 S1 Cl2]'
_cell_volume [201.2165]
_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  2  0.2225  0.5000  0.2133  1.0
  Nd  Nd1  2  0.2610  0.0000  0.7808  1.0
  Ni  Ni2  1  0.0000  0.0000  0.0000  1.0
  S  S3  1  0.5000  0.5000  0.0000  1.0
  Cl  Cl4  1  0.0000  0.5000  0.5000  1.0
  Cl  Cl5  1  0.5000  0.0000  0.5000  1.0
]