data_[Ce4Sn4Ru4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Sn  1.9600  1.4500  0.8300
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.7432]
_cell_length_b [4.8399]
_cell_length_c [5.0256]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3191]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CeSnRu]
_chemical_formula_sum '[Ce4 Sn4 Ru4]'
_cell_volume [276.7619]
_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
[
  Ce  Ce0  4  0.1351  0.5000  0.8268  1.0
  Sn  Sn1  4  0.0851  0.0000  0.3135  1.0
  Ru  Ru2  4  0.1888  0.5000  0.3192  1.0
]