data_[Ca4Ru4C4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ru  2.2000  1.3000  0.6610
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.0115]
_cell_length_b [3.2556]
_cell_length_c [5.3965]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.5284]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaRuC]
_chemical_formula_sum '[Ca4 Ru4 C4]'
_cell_volume [208.6952]
_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  4  0.1542  0.5000  0.2104  1.0
  Ru  Ru1  4  0.0843  0.0000  0.6638  1.0
  C  C2  4  0.1650  0.5000  0.7272  1.0
]