data_[Sr12Li2Ca6]
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 [Pnnm]
_cell_length_a [11.8253]
_cell_length_b [14.1583]
_cell_length_c [5.8479]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Sr6LiCa3]
_chemical_formula_sum '[Sr12 Li2 Ca6]'
_cell_volume [979.0958]
_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  4  0.0287  0.7730  0.0000  1.0
  Sr  Sr1  4  0.1646  0.9563  0.5000  1.0
  Sr  Sr2  4  0.2052  0.6326  0.5000  1.0
  Li  Li3  2  0.0000  0.0000  0.0000  1.0
  Ca  Ca4  4  0.1468  0.3339  0.5000  1.0
  Ca  Ca5  2  0.0000  0.5000  0.0000  1.0
]