data_[Cr1As1I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  As  2.1800  1.1500  0.6600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [3.9112]
_cell_length_b [18.5325]
_cell_length_c [5.2139]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.5658]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [CrAsI2]
_chemical_formula_sum '[Cr1 As1 I2]'
_cell_volume [367.3765]
_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
[
  Cr  Cr0  1  0.5000  0.5084  0.0000  1
  As  As1  1  0.0000  0.4238  0.0000  1
  I  I2  1  0.0000  0.6144  0.0000  1
  I  I3  1  0.5000  0.4534  0.5000  1
]