data_[Ba2Ca2Si2O8]
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
  Si  1.9000  1.1000  0.5400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.5969]
_cell_length_b [5.8059]
_cell_length_c [7.1339]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3486]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaCaSiO4]
_chemical_formula_sum '[Ba2 Ca2 Si2 O8]'
_cell_volume [220.0301]
_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  0.2970  0.2500  0.0747  1.0
  Ca  Ca1  2  0.2001  0.2500  0.5339  1.0
  Si  Si2  2  0.2439  0.7500  0.3228  1.0
  O  O3  4  0.0500  0.5256  0.2790  1.0
  O  O4  2  0.4231  0.7500  0.5533  1.0
  O  O5  2  0.4237  0.7500  0.1770  1.0
]