data_[Li1Ca2Cl1]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [4.2856]
_cell_length_b [4.2856]
_cell_length_c [6.6570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [LiCa2Cl]
_chemical_formula_sum '[Li1 Ca2 Cl1]'
_cell_volume [122.2631]
_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  0.5000  0.5000  0.9022  1
  Ca  Ca1  1  0.0000  0.0000  0.8218  1
  Ca  Ca2  1  0.5000  0.5000  0.3862  1
  Cl  Cl3  1  0.0000  0.0000  0.3898  1
]