data_[Ca3Nd3Y12S24]
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
  Y  1.2200  1.8000  1.0400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [8.1380]
_cell_length_b [8.1380]
_cell_length_c [20.1525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CaNd(YS2)4]
_chemical_formula_sum '[Ca3 Nd3 Y12 S24]'
_cell_volume [1155.8280]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.3743  1.0
  Nd  Nd1  3  0.0000  0.0000  0.0018  1.0
  Y  Y2  9  0.1692  0.3384  0.8326  1.0
  Y  Y3  3  0.0000  0.0000  0.6255  1.0
  S  S4  9  0.0225  0.5113  0.7562  1.0
  S  S5  9  0.1745  0.3489  0.5781  1.0
  S  S6  3  0.0000  0.0000  0.2394  1.0
  S  S7  3  0.0000  0.0000  0.7582  1.0
]