data_[Tm4I4Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.0476]
_cell_length_b [3.9545]
_cell_length_c [6.8481]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.0233]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TmIBr]
_chemical_formula_sum '[Tm4 I4 Br4]'
_cell_volume [430.9367]
_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  0.2483  0.5000  0.7665  1
  I  I1  4  0.1192  0.0000  0.7993  1
  Br  Br2  4  0.1475  0.5000  0.3281  1
]