data_[Li1Ca5Zn4]
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 [P4/mmm]
_cell_length_a [3.7292]
_cell_length_b [3.7292]
_cell_length_c [18.8495]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [LiCa5Zn4]
_chemical_formula_sum '[Li1 Ca5 Zn4]'
_cell_volume [262.1375]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0000  1.0
  Ca  Ca1  2  0.5000  0.5000  0.1166  1.0
  Ca  Ca2  2  0.5000  0.5000  0.3068  1.0
  Ca  Ca3  1  0.5000  0.5000  0.5000  1.0
  Zn  Zn4  2  0.0000  0.0000  0.2098  1.0
  Zn  Zn5  2  0.0000  0.0000  0.4043  1.0
]