data_[Ba4Sr12Ca24]
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 [Cmc2_1]
_cell_length_a [13.0804]
_cell_length_b [13.6959]
_cell_length_c [11.3094]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba(SrCa2)3]
_chemical_formula_sum '[Ba4 Sr12 Ca24]'
_cell_volume [2026.0405]
_cell_formula_units_Z [4]
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  0.2765  0.0612  1
  Sr  Sr1  8  0.1684  0.1372  0.4377  1
  Sr  Sr2  4  0.0000  0.4585  0.3754  1
  Ca  Ca3  8  0.2242  0.1388  0.7857  1
  Ca  Ca4  8  0.2298  0.4045  0.6155  1
  Ca  Ca5  4  0.0000  0.0025  0.1805  1
  Ca  Ca6  4  0.0000  0.2794  0.6905  1
]