data_[Li2Ca2Sn6]
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 [Pmn2_1]
_cell_length_a [6.5145]
_cell_length_b [5.8714]
_cell_length_c [6.9746]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [LiCaSn3]
_chemical_formula_sum '[Li2 Ca2 Sn6]'
_cell_volume [266.7714]
_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  2  0.0000  0.6550  0.1599  1
  Ca  Ca1  2  0.0000  0.1992  0.4243  1
  Sn  Sn2  4  0.2409  0.3052  0.9839  1
  Sn  Sn3  2  0.0000  0.8889  0.8261  1
]