data_[Ba4Sr12Ca2]
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 [C2/m]
_cell_length_a [10.8621]
_cell_length_b [21.0633]
_cell_length_c [4.4000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1095]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2Sr6Ca]
_chemical_formula_sum '[Ba4 Sr12 Ca2]'
_cell_volume [991.0602]
_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  4  0.0000  0.1609  0.5000  1.0
  Sr  Sr1  8  0.1638  0.3339  0.8304  1.0
  Sr  Sr2  4  0.1744  0.5000  0.3356  1.0
  Ca  Ca3  2  0.0000  0.0000  0.0000  1.0
]