# generated using pymatgen
data_Ca2HI2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83325500
_cell_length_b   4.83325500
_cell_length_c   14.62290100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2HI2
_chemical_formula_sum   'Ca2 H1 I2'
_cell_volume   341.59614233
_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  0.50000000  0.50000000  0.14172300  1.0
  Ca  Ca1  1  0.50000000  0.50000000  0.85827700  1.0
  H  H2  1  0.50000000  0.50000000  0.00000000  1.0
  I  I3  1  0.50000000  0.50000000  0.66924400  1.0
  I  I4  1  0.50000000  0.50000000  0.33075600  1.0