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 [P1]
_cell_length_a [3.7188]
_cell_length_b [3.9465]
_cell_length_c [13.0621]
_cell_angle_alpha [95.5947]
_cell_angle_beta [90.2101]
_cell_angle_gamma [118.0486]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaCaC]
_chemical_formula_sum '[Na2 Ca2 C2]'
_cell_volume [168.1105]
_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  1  0.6378  0.2718  0.7112  1.0
  Na  Na1  1  0.9799  0.9827  0.9543  1.0
  Ca  Ca2  1  0.2847  0.5623  0.4643  1.0
  Ca  Ca3  1  0.3409  0.6885  0.2012  1.0
  C  C4  1  0.0514  0.1059  0.2964  1.0
  C  C5  1  0.9284  0.8582  0.3623  1.0
]