data_[Ca6Np4Ru8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Np  1.3600  1.7500  1.0000
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.2929]
_cell_length_b [4.2078]
_cell_length_c [9.0306]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9997]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3(NpRu2)2]
_chemical_formula_sum '[Ca6 Np4 Ru8]'
_cell_volume [418.1239]
_cell_formula_units_Z [2]
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  4  0.1277  0.5000  0.3835  1
  Ca  Ca1  2  0.0000  0.0000  0.0000  1
  Np  Np2  4  0.1705  0.5000  0.7782  1
  Ru  Ru3  4  0.0875  0.0000  0.6357  1
  Ru  Ru4  4  0.2338  0.5000  0.0948  1
]