data_[Ta5Cr1Ru4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Cr  1.6600  1.4000  0.9400
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.1017]
_cell_length_b [3.1017]
_cell_length_c [16.4437]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ta5CrRu4]
_chemical_formula_sum '[Ta5 Cr1 Ru4]'
_cell_volume [158.1994]
_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  2  0.5000  0.5000  0.0912  1.0
  Ta  Ta1  2  0.5000  0.5000  0.2941  1.0
  Ta  Ta2  1  0.5000  0.5000  0.5000  1.0
  Cr  Cr3  1  0.0000  0.0000  0.0000  1.0
  Ru  Ru4  2  0.0000  0.0000  0.1939  1.0
  Ru  Ru5  2  0.0000  0.0000  0.3871  1.0
]