data_[Ca4Ni4Ru4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ni  1.9100  1.3500  0.7400
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.4777]
_cell_length_b [4.3029]
_cell_length_c [5.8538]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.0023]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaNiRu]
_chemical_formula_sum '[Ca4 Ni4 Ru4]'
_cell_volume [230.8169]
_cell_formula_units_Z [4]
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
[
  Ca  Ca0  2  0.0192  0.0000  0.4062  1
  Ca  Ca1  2  0.1802  0.5000  0.9160  1
  Ni  Ni2  2  0.1905  0.5000  0.3914  1
  Ni  Ni3  2  0.4314  0.0000  0.0420  1
  Ru  Ru4  2  0.3419  0.0000  0.5663  1
  Ru  Ru5  2  0.4256  0.5000  0.8044  1
]