data_[Tm4Sc2Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Sc  1.3600  1.6000  0.8850
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.4904]
_cell_length_b [3.8233]
_cell_length_c [19.3031]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tm2ScBr6]
_chemical_formula_sum '[Tm4 Sc2 Br12]'
_cell_volume [1512.2304]
_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  4  0.1458  0.0000  0.5237  1
  Sc  Sc1  2  0.0000  0.5000  0.5000  1
  Br  Br2  4  0.0790  0.5000  0.6115  1
  Br  Br3  4  0.1103  0.5000  0.4219  1
  Br  Br4  4  0.2391  0.5000  0.5776  1
]