data_[Ta1Ti3Re4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Ti  1.5400  1.4000  0.8517
  Re  1.9000  1.3500  0.7125
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [3.1497]
_cell_length_b [4.4400]
_cell_length_c [8.8438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [TaTi3Re4]
_chemical_formula_sum '[Ta1 Ti3 Re4]'
_cell_volume [123.6755]
_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  0.5000  0.5000  0.0000  1
  Ti  Ti1  2  0.5000  0.0000  0.2538  1
  Ti  Ti2  1  0.5000  0.5000  0.5000  1
  Re  Re3  2  0.0000  0.5000  0.2527  1
  Re  Re4  1  0.0000  0.0000  0.0000  1
  Re  Re5  1  0.0000  0.0000  0.5000  1
]