data_[Ta2Cu1Br1]
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 [Pm]
_cell_length_a [2.9234]
_cell_length_b [4.6862]
_cell_length_c [5.2345]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9280]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Ta2CuBr]
_chemical_formula_sum '[Ta2 Cu1 Br1]'
_cell_volume [69.8942]
_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  0.6098  0.5000  0.2759  1
  Ta  Ta1  1  0.9304  0.0000  0.9859  1
  Cu  Cu2  1  0.2902  0.5000  0.7667  1
  Br  Br3  1  0.6696  0.0000  0.4715  1
]