data_[Ca4La4Nd8S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  La  1.1000  1.9500  1.1720
  Nd  1.1400  1.8500  1.2765
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [8.1481]
_cell_length_b [8.2014]
_cell_length_c [11.5383]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [CaLa(NdS2)2]
_chemical_formula_sum '[Ca4 La4 Nd8 S16]'
_cell_volume [771.0520]
_cell_formula_units_Z [4]
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
[
  Ca  Ca0  4  0.2500  0.2500  0.7500  1.0
  La  La1  4  0.0000  0.0000  0.0000  1.0
  Nd  Nd2  4  0.0000  0.0000  0.5000  1.0
  Nd  Nd3  4  0.2500  0.2500  0.2500  1.0
  S  S4  8  0.0000  0.0052  0.7484  1.0
  S  S5  8  0.2468  0.2500  0.5031  1.0
]