data_[Ca2H2I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  H  2.2000  0.2500  0.0000
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.5338]
_cell_length_b [7.8597]
_cell_length_c [10.1401]
_cell_angle_alpha [112.6396]
_cell_angle_beta [101.8925]
_cell_angle_gamma [90.0841]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaHI2]
_chemical_formula_sum '[Ca2 H2 I4]'
_cell_volume [325.0221]
_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  0.2510  0.7504  0.0013  1.0
  H  H1  2  0.4534  0.9733  0.5135  1.0
  I  I2  2  0.1589  0.9845  0.8047  1.0
  I  I3  2  0.3402  0.5121  0.1949  1.0
]