data_[Ca2Te2I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Te  2.1000  1.4000  1.2933
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.5939]
_cell_length_b [5.7665]
_cell_length_c [11.5438]
_cell_angle_alpha [87.6016]
_cell_angle_beta [84.0105]
_cell_angle_gamma [68.0478]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaTeI]
_chemical_formula_sum '[Ca2 Te2 I2]'
_cell_volume [282.0818]
_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  0.2277  0.2225  0.1703  1
  Te  Te1  2  0.2403  0.7291  0.0365  1
  I  I2  2  0.3089  0.7952  0.6579  1
]