data_[Na4Ca4B4O12]
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
  B  2.0400  0.8500  0.4100
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.9264]
_cell_length_b [5.4283]
_cell_length_c [5.9403]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4424]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NaCaBO3]
_chemical_formula_sum '[Na4 Ca4 B4 O12]'
_cell_volume [278.7440]
_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  0.0000  0.5000  0.0000  1.0
  Na  Na1  2  0.0000  0.5000  0.5000  1.0
  Ca  Ca2  4  0.1734  0.0000  0.2258  1.0
  B  B3  4  0.1607  0.0000  0.7446  1.0
  O  O4  8  0.1014  0.2179  0.8092  1.0
  O  O5  4  0.2206  0.5000  0.3664  1.0
]