data_[Lu8C2Br10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Lu  1.2700  1.7500  1.0010
  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 [17.5898]
_cell_length_b [3.7262]
_cell_length_c [7.9339]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8711]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Lu4CBr5]
_chemical_formula_sum '[Lu8 C2 Br10]'
_cell_volume [506.9475]
_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
[
  Lu  Lu0  4  0.0006  0.0000  0.8020  1.0
  Lu  Lu1  4  0.1357  0.5000  0.0699  1.0
  C  C2  2  0.0000  0.5000  0.0000  1.0
  Br  Br3  4  0.1636  0.0000  0.3380  1.0
  Br  Br4  4  0.1695  0.0000  0.8294  1.0
  Br  Br5  2  0.0000  0.5000  0.5000  1.0
]