data_[Nd4C1Se2S1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  C  2.5500  0.7000  0.3000
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.0425]
_cell_length_b [4.0290]
_cell_length_c [7.2095]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6471]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Nd4CSe2S]
_chemical_formula_sum '[Nd4 C1 Se2 S1]'
_cell_volume [193.8277]
_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  0.2634  0.5000  0.2199  1.0
  Nd  Nd1  2  0.2811  0.0000  0.7875  1.0
  Se  Se2  1  0.0000  0.5000  0.5000  1.0
  Se  Se3  1  0.5000  0.0000  0.5000  1.0
  C  C4  1  0.5000  0.5000  0.0000  1.0
  S  S5  1  0.0000  0.0000  0.0000  1.0
]