data_[Ca10C2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.2770]
_cell_length_b [3.6495]
_cell_length_c [8.1493]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.0877]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ca5C]
_chemical_formula_sum '[Ca10 C2]'
_cell_volume [391.8569]
_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  2  0.0272  0.0000  0.7139  1
  Ca  Ca1  2  0.1186  0.5000  0.0610  1
  Ca  Ca2  2  0.2397  0.5000  0.5111  1
  Ca  Ca3  2  0.3563  0.0000  0.9107  1
  Ca  Ca4  2  0.4441  0.0000  0.2756  1
  C  C5  2  0.4808  0.5000  0.0278  1
]