data_[Ba4Sr8Ca2]
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 [20.6934]
_cell_length_b [4.0556]
_cell_length_c [10.5465]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.3791]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2Sr4Ca]
_chemical_formula_sum '[Ba4 Sr8 Ca2]'
_cell_volume [778.7271]
_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  0.2175  0.0000  0.1495  1.0
  Sr  Sr1  4  0.0735  0.0000  0.7082  1.0
  Sr  Sr2  4  0.1321  0.5000  0.4034  1.0
  Ca  Ca3  2  0.0000  0.0000  0.0000  1.0
]