data_[Li4Ca12Zn12]
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
  Zn  1.6500  1.3500  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.1912]
_cell_length_b [4.5448]
_cell_length_c [14.8949]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.3665]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li(CaZn)3]
_chemical_formula_sum '[Li4 Ca12 Zn12]'
_cell_volume [710.2153]
_cell_formula_units_Z [4]
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  4  0.2405  0.0000  0.4107  1
  Ca  Ca1  4  0.0263  0.5000  0.3783  1
  Ca  Ca2  4  0.1089  0.5000  0.9239  1
  Ca  Ca3  4  0.2474  0.5000  0.2271  1
  Zn  Zn4  4  0.0424  0.0000  0.2315  1
  Zn  Zn5  4  0.1003  0.0000  0.0766  1
  Zn  Zn6  4  0.1218  0.0000  0.5458  1
]