data_[Tm28Ir4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Ir  2.2000  1.3500  0.7650
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.7972]
_cell_length_b [12.7012]
_cell_length_c [23.1742]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Tm7IrS5]
_chemical_formula_sum '[Tm28 Ir4 S20]'
_cell_volume [1117.6675]
_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
[
  Tm  Tm0  4  0.0000  0.0373  0.7486  1
  Tm  Tm1  4  0.0000  0.1313  0.4654  1
  Tm  Tm2  4  0.0000  0.1466  0.0371  1
  Tm  Tm3  4  0.0000  0.2964  0.6797  1
  Tm  Tm4  4  0.0000  0.3110  0.8206  1
  Tm  Tm5  4  0.0000  0.3963  0.3799  1
  Tm  Tm6  4  0.0000  0.4167  0.1103  1
  Ir  Ir7  4  0.0000  0.3062  0.2574  1
  S  S8  4  0.0000  0.0449  0.3604  1
  S  S9  4  0.0000  0.0580  0.1410  1
  S  S10  4  0.0000  0.2172  0.5714  1
  S  S11  4  0.0000  0.2315  0.9295  1
  S  S12  4  0.0000  0.4906  0.4986  1
]