data_[Fe2Tc1Br1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Tc  1.9000  1.3500  0.7417
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.0093]
_cell_length_b [3.0647]
_cell_length_c [6.9930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Fe2TcBr]
_chemical_formula_sum '[Fe2 Tc1 Br1]'
_cell_volume [64.4935]
_cell_formula_units_Z [1]
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
[
  Fe  Fe0  1  0.0000  0.5000  0.9383  1
  Fe  Fe1  1  0.5000  0.0000  0.7514  1
  Tc  Tc2  1  0.0000  0.5000  0.5613  1
  Br  Br3  1  0.5000  0.5000  0.2490  1
]