data_[Li2Ca1Zr1Cl8]
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
  Zr  1.3300  1.5500  0.8600
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5540]
_cell_length_b [6.8230]
_cell_length_c [8.0540]
_cell_angle_alpha [73.2272]
_cell_angle_beta [88.6542]
_cell_angle_gamma [77.8384]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2CaZrCl8]
_chemical_formula_sum '[Li2 Ca1 Zr1 Cl8]'
_cell_volume [336.8270]
_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  2  0.4594  0.3588  0.6822  1.0
  Ca  Ca1  1  0.0000  0.0000  0.5000  1.0
  Zr  Zr2  1  0.0000  0.0000  0.0000  1.0
  Cl  Cl3  2  0.1251  0.2031  0.1738  1.0
  Cl  Cl4  2  0.1295  0.2165  0.7205  1.0
  Cl  Cl5  2  0.3403  0.7508  0.0507  1.0
  Cl  Cl6  2  0.3691  0.7248  0.5546  1.0
]