data_[Ca2Zr2Cl2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [I4mm]
_cell_length_a [3.2848]
_cell_length_b [3.2848]
_cell_length_c [13.2055]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [CaZrCl]
_chemical_formula_sum '[Ca2 Zr2 Cl2]'
_cell_volume [142.4826]
_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
[
  Ca  Ca0  2  0.0000  0.0000  0.9901  1
  Zr  Zr1  2  0.0000  0.0000  0.6827  1
  Cl  Cl2  2  0.0000  0.0000  0.3272  1
]