data_[Sr22Ca6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Ca  1.0000  1.8000  1.1400
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.1583]
_cell_length_b [17.9087]
_cell_length_c [20.0439]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Sr11Ca3]
_chemical_formula_sum '[Sr22 Ca6]'
_cell_volume [1492.6697]
_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
[
  Sr  Sr0  8  0.0000  0.3111  0.1732  1
  Sr  Sr1  8  0.0000  0.3906  0.3585  1
  Sr  Sr2  4  0.0000  0.2225  0.5000  1
  Sr  Sr3  2  0.0000  0.5000  0.0000  1
  Ca  Ca4  4  0.0000  0.0000  0.3008  1
  Ca  Ca5  2  0.0000  0.0000  0.0000  1
]