data_[Na4Ca4C4]
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 [Cm]
_cell_length_a [7.2156]
_cell_length_b [3.7495]
_cell_length_c [12.5284]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4446]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [NaCaC]
_chemical_formula_sum '[Na4 Ca4 C4]'
_cell_volume [338.8476]
_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
[
  Na  Na0  2  0.1322  0.5000  0.0462  1.0
  Na  Na1  2  0.3412  0.0000  0.2886  1.0
  Ca  Ca2  2  0.0539  0.0000  0.5488  1.0
  Ca  Ca3  2  0.3226  0.0000  0.7886  1.0
  C  C4  2  0.1178  0.5000  0.7001  1.0
  C  C5  2  0.2592  0.5000  0.6380  1.0
]