data_[Ba2Ca2Ti2O8]
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
  Ti  1.5400  1.4000  0.8517
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.9226]
_cell_length_b [6.0381]
_cell_length_c [7.1723]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7949]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaCaTiO4]
_chemical_formula_sum '[Ba2 Ca2 Ti2 O8]'
_cell_volume [244.2186]
_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  0.2752  0.2500  0.0626  1.0
  Ca  Ca1  2  0.1860  0.2500  0.5336  1.0
  Ti  Ti2  2  0.2668  0.7500  0.3311  1.0
  O  O3  4  0.0532  0.5178  0.2881  1.0
  O  O4  2  0.4560  0.7500  0.1703  1.0
  O  O5  2  0.4681  0.7500  0.5755  1.0
]