data_[Te4Ru4Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Te  2.1000  1.4000  1.2933
  Ru  2.2000  1.3000  0.6610
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.1003]
_cell_length_b [3.8638]
_cell_length_c [6.7439]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.1336]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TeRuBr]
_chemical_formula_sum '[Te4 Ru4 Br4]'
_cell_volume [303.7894]
_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
[
  Te  Te0  4  0.1455  0.0000  0.4936  1
  Ru  Ru1  4  0.2478  0.0000  0.2342  1
  Br  Br2  4  0.1184  0.5000  0.9535  1
]