data_[Ca2C4]
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 [P-1]
_cell_length_a [3.9308]
_cell_length_b [3.9698]
_cell_length_c [7.4498]
_cell_angle_alpha [78.7899]
_cell_angle_beta [85.5421]
_cell_angle_gamma [60.4693]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaC2]
_chemical_formula_sum '[Ca2 C4]'
_cell_volume [99.1959]
_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  0.2293  0.9643  0.7541  1.0
  C  C1  2  0.1294  0.4304  0.0624  1.0
  C  C2  2  0.4456  0.6359  0.4306  1.0
]