data_[Tc4Mo2Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tc  1.9000  1.3500  0.7417
  Mo  2.1600  1.4500  0.7750
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.8881]
_cell_length_b [3.0062]
_cell_length_c [4.4230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.1278]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Tc2MoBr]
_chemical_formula_sum '[Tc4 Mo2 Br2]'
_cell_volume [131.2810]
_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  2  0.0059  0.0000  0.9803  1
  Tc  Tc1  2  0.2799  0.0000  0.7925  1
  Mo  Mo2  2  0.2179  0.5000  0.2238  1
  Br  Br3  2  0.4963  0.0000  0.5035  1
]