data_[Ba2Sr4Ca12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sr  0.9500  2.0000  1.3200
  Ca  1.0000  1.8000  1.1400
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [12.0710]
_cell_length_b [12.0710]
_cell_length_c [5.7980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Ba(SrCa3)2]
_chemical_formula_sum '[Ba2 Sr4 Ca12]'
_cell_volume [844.8193]
_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  0.0000  0.0000  0.5000  1
  Sr  Sr1  4  0.1721  0.1721  0.0000  1
  Ca  Ca2  8  0.0025  0.3409  0.5000  1
  Ca  Ca3  4  0.1706  0.8294  0.0000  1
]