data_[Tm6Ir2Br6]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.4825]
_cell_length_b [4.1033]
_cell_length_c [11.7267]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2041]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Tm3IrBr3]
_chemical_formula_sum '[Tm6 Ir2 Br6]'
_cell_volume [408.0772]
_cell_formula_units_Z [2]
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  2  0.0969  0.2500  0.8227  1
  Tm  Tm1  2  0.1518  0.2500  0.3611  1
  Tm  Tm2  2  0.2598  0.7500  0.5966  1
  Ir  Ir3  2  0.0492  0.2500  0.5948  1
  Br  Br4  2  0.1301  0.2500  0.0998  1
  Br  Br5  2  0.3315  0.7500  0.8550  1
  Br  Br6  2  0.4350  0.7500  0.3694  1
]