data_[Ba2Sr10Ca12]
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 [7.1846]
_cell_length_b [12.3281]
_cell_length_c [13.5978]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1289]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaSr5Ca6]
_chemical_formula_sum '[Ba2 Sr10 Ca12]'
_cell_volume [1172.9116]
_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  0.0000  1.0
  Sr  Sr1  4  0.0000  0.1670  0.5000  1.0
  Sr  Sr2  4  0.0000  0.3346  0.0000  1.0
  Sr  Sr3  2  0.0000  0.5000  0.5000  1.0
  Ca  Ca4  8  0.2481  0.3319  0.7485  1.0
  Ca  Ca5  4  0.2467  0.5000  0.2520  1.0
]