data_[Sr36Li3Ca18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Li  0.9800  1.4500  0.9000
  Ca  1.0000  1.8000  1.1400
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [13.7813]
_cell_length_b [13.7813]
_cell_length_c [17.4494]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Sr12LiCa6]
_chemical_formula_sum '[Sr36 Li3 Ca18]'
_cell_volume [2870.0610]
_cell_formula_units_Z [3]
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  18  0.0372  0.1866  0.8131  1
  Sr  Sr1  18  0.0626  0.8437  0.4132  1
  Li  Li2  3  0.0000  0.0000  0.0000  1
  Ca  Ca3  18  0.0421  0.4473  0.7027  1
]