data_[V3Fe1Ru2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  V  1.6300  1.3500  0.7775
  Fe  1.8300  1.4000  0.8525
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [2.9747]
_cell_length_b [2.9747]
_cell_length_c [8.8428]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [V3FeRu2]
_chemical_formula_sum '[V3 Fe1 Ru2]'
_cell_volume [78.2499]
_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
[
  V  V0  2  0.0000  0.0000  0.3465  1.0
  V  V1  1  0.0000  0.0000  0.0000  1.0
  Fe  Fe2  1  0.5000  0.5000  0.5000  1.0
  Ru  Ru3  2  0.5000  0.5000  0.1716  1.0
]