data_[Ca3Y12Sn3S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Y  1.2200  1.8000  1.0400
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [8.1334]
_cell_length_b [8.1334]
_cell_length_c [20.2033]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CaY4SnS8]
_chemical_formula_sum '[Ca3 Y12 Sn3 S24]'
_cell_volume [1157.4337]
_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  0.6238  1.0
  Y  Y1  9  0.0046  0.5023  0.5001  1.0
  Y  Y2  3  0.0000  0.0000  0.3769  1.0
  Sn  Sn3  3  0.0000  0.0000  0.9946  1.0
  S  S4  9  0.0115  0.5058  0.7579  1.0
  S  S5  9  0.1795  0.3591  0.5761  1.0
  S  S6  3  0.0000  0.0000  0.2426  1.0
  S  S7  3  0.0000  0.0000  0.7599  1.0
]