data_[Tm4Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.1981]
_cell_length_b [12.4388]
_cell_length_c [10.1894]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4018]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TmBr4]
_chemical_formula_sum '[Tm4 Br16]'
_cell_volume [912.0371]
_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  0.3305  0.5000  1.0
  Br  Br1  8  0.1800  0.1844  0.3424  1.0
  Br  Br2  4  0.1119  0.0000  0.9193  1.0
  Br  Br3  4  0.1211  0.5000  0.3428  1.0
]