data_[Tc4Se4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tc  1.9000  1.3500  0.7417
  Se  2.5500  1.1500  1.0133
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [7.7176]
_cell_length_b [8.8783]
_cell_length_c [11.0308]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6607]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [TcSeBr3]
_chemical_formula_sum '[Tc4 Se4 Br12]'
_cell_volume [755.5037]
_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
[
  Tc  Tc0  4  0.0590  0.3527  0.8713  1
  Se  Se1  4  0.0539  0.0815  0.8483  1
  Br  Br2  4  0.0823  0.3527  0.4139  1
  Br  Br3  4  0.2510  0.3847  0.6979  1
  Br  Br4  4  0.3333  0.3019  0.9967  1
]