data_[Na2B2C2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  B  2.0400  0.8500  0.4100
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [5.2931]
_cell_length_b [5.3610]
_cell_length_c [2.8434]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [NaBC]
_chemical_formula_sum '[Na2 B2 C2]'
_cell_volume [80.6871]
_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  0.0000  0.5000  0.5700  1
  Na  Na1  1  0.5000  0.0000  0.1315  1
  B  B2  1  0.0000  0.0000  0.7753  1
  B  B3  1  0.5000  0.5000  0.2461  1
  C  C4  1  0.0000  0.0000  0.2748  1
  C  C5  1  0.5000  0.5000  0.7466  1
]