data_[Na2Ca2C2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  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 [3.7414]
_cell_length_b [4.0580]
_cell_length_c [12.5462]
_cell_angle_alpha [94.1711]
_cell_angle_beta [90.4836]
_cell_angle_gamma [117.3093]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaCaC]
_chemical_formula_sum '[Na2 Ca2 C2]'
_cell_volume [168.6163]
_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
[
  Na  Na0  2  0.3596  0.7358  0.1217  1
  Ca  Ca1  2  0.1072  0.2223  0.3795  1
  C  C2  2  0.4225  0.8469  0.4687  1
]