data_[Ba4Sr6Ca4]
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 [17.5281]
_cell_length_b [4.3140]
_cell_length_c [10.3779]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5234]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2Sr3Ca2]
_chemical_formula_sum '[Ba4 Sr6 Ca4]'
_cell_volume [744.0793]
_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  0.1312  0.0000  0.4372  1.0
  Sr  Sr1  4  0.2158  0.5000  0.1444  1.0
  Sr  Sr2  2  0.0000  0.0000  0.0000  1.0
  Ca  Ca3  4  0.0758  0.5000  0.7331  1.0
]