data_[Ca3Tb3Y12S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tb  1.1000  1.7500  0.9815
  Y  1.2200  1.8000  1.0400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [8.1013]
_cell_length_b [8.1013]
_cell_length_c [19.8669]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CaTb(YS2)4]
_chemical_formula_sum '[Ca3 Tb3 Y12 S24]'
_cell_volume [1129.2068]
_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  0.6251  1.0
  Tb  Tb1  3  0.0000  0.0000  0.9979  1.0
  Y  Y2  9  0.0052  0.5026  0.5007  1.0
  Y  Y3  3  0.0000  0.0000  0.3750  1.0
  S  S4  9  0.0210  0.5105  0.7529  1.0
  S  S5  9  0.1803  0.3605  0.5796  1.0
  S  S6  3  0.0000  0.0000  0.2420  1.0
  S  S7  3  0.0000  0.0000  0.7604  1.0
]