data_[Ca4Tm8S16]
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 [Cmc2_1]
_cell_length_a [3.8610]
_cell_length_b [12.7601]
_cell_length_c [13.2174]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ca(TmS2)2]
_chemical_formula_sum '[Ca4 Tm8 S16]'
_cell_volume [651.1760]
_cell_formula_units_Z [4]
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  4  0.0000  0.1126  0.9895  1.0
  Tm  Tm1  4  0.0000  0.3610  0.1767  1.0
  Tm  Tm2  4  0.0000  0.3707  0.8184  1.0
  S  S3  4  0.0000  0.0078  0.7544  1.0
  S  S4  4  0.0000  0.2670  0.3635  1.0
  S  S5  4  0.0000  0.2765  0.6305  1.0
  S  S6  4  0.0000  0.4576  0.9998  1.0
]