data_[Tm8C2Br10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  C  2.5500  0.7000  0.3000
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.6314]
_cell_length_b [3.7516]
_cell_length_c [8.0033]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9702]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tm4CBr5]
_chemical_formula_sum '[Tm8 C2 Br10]'
_cell_volume [515.8803]
_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  0.0007  0.0000  0.8010  1.0
  Tm  Tm1  4  0.1366  0.5000  0.0707  1.0
  C  C2  2  0.0000  0.5000  0.0000  1.0
  Br  Br3  4  0.1639  0.0000  0.3389  1.0
  Br  Br4  4  0.1698  0.0000  0.8288  1.0
  Br  Br5  2  0.0000  0.5000  0.5000  1.0
]