data_[Ca3Y3Tm12S24]
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
  Tm  1.2500  1.7500  1.0950
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [7.9988]
_cell_length_b [7.9988]
_cell_length_c [19.6814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CaY(TmS2)4]
_chemical_formula_sum '[Ca3 Y3 Tm12 S24]'
_cell_volume [1090.5358]
_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  0.3745  1
  Y  Y1  3  0.0000  0.0000  0.0019  1
  Tm  Tm2  9  0.1693  0.3386  0.8326  1
  Tm  Tm3  3  0.0000  0.0000  0.6252  1
  S  S4  9  0.0271  0.5136  0.7551  1
  S  S5  9  0.1757  0.3515  0.5795  1
  S  S6  3  0.0000  0.0000  0.2386  1
  S  S7  3  0.0000  0.0000  0.7580  1
]