data_[Ba4C4O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  C  2.5500  0.7000  0.3000
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.4910]
_cell_length_b [5.3585]
_cell_length_c [8.9379]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.0596]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaCO3]
_chemical_formula_sum '[Ba4 C4 O12]'
_cell_volume [327.6001]
_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
[
  Ba  Ba0  2  0.0000  0.5000  0.0000  1.0
  Ba  Ba1  2  0.0000  0.5000  0.5000  1.0
  C  C2  4  0.0409  0.0000  0.7333  1.0
  O  O3  8  0.1217  0.7895  0.8016  1.0
  O  O4  4  0.1132  0.0000  0.4026  1.0
]