data_[Ta4Tc2Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Tc  1.9000  1.3500  0.7417
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.1274]
_cell_length_b [4.5568]
_cell_length_c [9.7337]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Ta2TcBr]
_chemical_formula_sum '[Ta4 Tc2 Br2]'
_cell_volume [138.7147]
_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
[
  Ta  Ta0  2  0.0000  0.0000  0.9988  1
  Ta  Ta1  2  0.0000  0.5000  0.7684  1
  Tc  Tc2  2  0.0000  0.0000  0.5034  1
  Br  Br3  2  0.0000  0.5000  0.2294  1
]