data_[Ca32Tm16S48]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tm  1.2500  1.7500  1.0950
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [7.9283]
_cell_length_b [11.1916]
_cell_length_c [23.7108]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Ca2TmS3]
_chemical_formula_sum '[Ca32 Tm16 S48]'
_cell_volume [2103.8685]
_cell_formula_units_Z [16]
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  16  0.0000  0.0000  0.2510  1
  Ca  Ca1  16  0.0000  0.0000  0.4176  1
  Tm  Tm2  16  0.0000  0.0000  0.0833  1
  S  S3  32  0.0047  0.2454  0.0850  1
  S  S4  16  0.0093  0.2500  0.2500  1
]