data_[Ta2Cr4Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Cr  1.6600  1.4000  0.9400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.5413]
_cell_length_b [3.0790]
_cell_length_c [4.4869]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.5741]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TaCr2Br]
_chemical_formula_sum '[Ta2 Cr4 Br2]'
_cell_volume [130.9487]
_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  0.4979  0.0000  0.4756  1
  Cr  Cr1  2  0.0117  0.0000  0.0374  1
  Cr  Cr2  2  0.2575  0.5000  0.2366  1
  Br  Br3  2  0.2329  0.0000  0.7504  1
]