data_[Li12Ca6Sn10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ca  1.0000  1.8000  1.1400
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.7307]
_cell_length_b [9.9962]
_cell_length_c [13.6792]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Li6Ca3Sn5]
_chemical_formula_sum '[Li12 Ca6 Sn10]'
_cell_volume [646.8751]
_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
[
  Li  Li0  8  0.0000  0.2879  0.1407  1
  Li  Li1  4  0.0000  0.1681  0.5000  1
  Ca  Ca2  4  0.0000  0.0000  0.2913  1
  Ca  Ca3  2  0.0000  0.0000  0.0000  1
  Sn  Sn4  8  0.0000  0.3574  0.3508  1
  Sn  Sn5  2  0.0000  0.5000  0.0000  1
]