data_[Tc6Ru3Br3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tc  1.9000  1.3500  0.7417
  Ru  2.2000  1.3000  0.6610
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [2.8807]
_cell_length_b [2.8807]
_cell_length_c [26.0000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Tc2RuBr]
_chemical_formula_sum '[Tc6 Ru3 Br3]'
_cell_volume [186.8532]
_cell_formula_units_Z [3]
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
[
  Tc  Tc0  3  0.0000  0.0000  0.0003  1
  Tc  Tc1  3  0.0000  0.0000  0.2508  1
  Ru  Ru2  3  0.0000  0.0000  0.7464  1
  Br  Br3  3  0.0000  0.0000  0.5024  1
]