data_[Ba2Ca2C4O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ca  1.0000  1.8000  1.1400
  C  2.5500  0.7000  0.3000
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.6342]
_cell_length_b [5.3013]
_cell_length_c [8.2583]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9512]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaCa(CO3)2]
_chemical_formula_sum '[Ba2 Ca2 C4 O12]'
_cell_volume [279.2579]
_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
[
  Ba  Ba0  2  0.2862  0.2500  0.1450  1.0
  Ca  Ca1  2  0.1989  0.2500  0.6221  1.0
  C  C2  2  0.2492  0.7500  0.8949  1.0
  C  C3  2  0.2521  0.7500  0.3848  1.0
  O  O4  4  0.1525  0.5395  0.3942  1.0
  O  O5  4  0.3099  0.5369  0.8443  1.0
  O  O6  2  0.1404  0.7500  0.0028  1.0
  O  O7  2  0.4342  0.7500  0.3607  1.0
]