data_[Ca2Nd10S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Nd  1.1400  1.8500  1.2765
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [8.5718]
_cell_length_b [8.5718]
_cell_length_c [8.6116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [CaNd5S8]
_chemical_formula_sum '[Ca2 Nd10 S16]'
_cell_volume [632.7462]
_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
[
  Ca  Ca0  2  0.0000  0.5000  0.2500  1.0
  Nd  Nd1  8  0.1261  0.7501  0.8783  1.0
  Nd  Nd2  2  0.0000  0.0000  0.5000  1.0
  S  S3  8  0.0718  0.8231  0.2016  1.0
  S  S4  8  0.0765  0.6766  0.5558  1.0
]