data_[Ta4Zn2Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Zn  1.6500  1.3500  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.8976]
_cell_length_b [3.0161]
_cell_length_c [4.9352]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0042]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ta2ZnBr]
_chemical_formula_sum '[Ta4 Zn2 Br2]'
_cell_volume [141.6158]
_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  0.0062  0.0000  0.0323  1
  Ta  Ta1  2  0.2467  0.0000  0.6954  1
  Zn  Zn2  2  0.0050  0.5000  0.5512  1
  Br  Br3  2  0.2420  0.5000  0.2211  1
]