data_[Ni1Ru3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [2.7125]
_cell_length_b [4.2192]
_cell_length_c [4.6074]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [NiRu3]
_chemical_formula_sum '[Ni1 Ru3]'
_cell_volume [52.7296]
_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
[
  Ni  Ni0  1  0.0000  0.0000  0.9991  1.0
  Ru  Ru1  1  0.0000  0.5000  0.3251  1.0
  Ru  Ru2  1  0.5000  0.0000  0.5008  1.0
  Ru  Ru3  1  0.5000  0.5000  0.8416  1.0
]