data_[Tc2Se4Br2]
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 [P1]
_cell_length_a [4.0973]
_cell_length_b [6.5117]
_cell_length_c [8.8704]
_cell_angle_alpha [101.4440]
_cell_angle_beta [98.3611]
_cell_angle_gamma [100.5928]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TcSe2Br]
_chemical_formula_sum '[Tc2 Se4 Br2]'
_cell_volume [223.9075]
_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
[
  Tc  Tc0  1  0.0685  0.8312  0.1045  1
  Tc  Tc1  1  0.5610  0.6385  0.9628  1
  Se  Se2  1  0.3148  0.9283  0.8949  1
  Se  Se3  1  0.3654  0.5653  0.2061  1
  Se  Se4  1  0.8485  0.3336  0.8575  1
  Se  Se5  1  0.8918  0.2119  0.1039  1
  Br  Br6  1  0.0463  0.9962  0.3828  1
  Br  Br7  1  0.6019  0.5986  0.6684  1
]