data_[Ta2Cu4Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Cu  1.9000  1.3500  0.8200
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.7208]
_cell_length_b [3.0152]
_cell_length_c [5.0833]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.1879]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TaCu2Br]
_chemical_formula_sum '[Ta2 Cu4 Br2]'
_cell_volume [130.6539]
_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  0.0008  0.5000  0.4903  1
  Cu  Cu1  2  0.2532  0.0000  0.7885  1
  Cu  Cu2  2  0.4922  0.5000  0.9437  1
  Br  Br3  2  0.2537  0.5000  0.2775  1
]