data_[Ta2Ir1Br1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Ir  2.2000  1.3500  0.7650
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [2.9560]
_cell_length_b [4.8792]
_cell_length_c [4.8841]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6457]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Ta2IrBr]
_chemical_formula_sum '[Ta2 Ir1 Br1]'
_cell_volume [70.4377]
_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
[
  Ta  Ta0  1  0.0940  0.0000  0.9746  1
  Ta  Ta1  1  0.6348  0.5000  0.2833  1
  Ir  Ir2  1  0.1432  0.5000  0.7663  1
  Br  Br3  1  0.6280  0.0000  0.4758  1
]