data_[Ca1Zn1Sb1I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Zn  1.6500  1.3500  0.8800
  Sb  2.0500  1.4500  0.8300
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [6.0185]
_cell_length_b [6.0185]
_cell_length_c [6.4402]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CaZnSbI2]
_chemical_formula_sum '[Ca1 Zn1 Sb1 I2]'
_cell_volume [233.2767]
_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
[
  Ca  Ca0  1  0.0000  0.0000  0.0000  1
  Zn  Zn1  1  0.5000  0.5000  0.5000  1
  Sb  Sb2  1  0.0000  0.0000  0.5000  1
  I  I3  2  0.0000  0.5000  0.0000  1
]