The material structure described by BaCaI4 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent I(1) and four equivalent I(2) atoms. Ca(1) is bonded in a 8-coordinate geometry to four equivalent I(1) and four equivalent I(2) atoms. There are two inequivalent I sites. In the first I site, I(1) is bonded in a distorted see-saw-like geometry to two equivalent Ba(1) and two equivalent Ca(1) atoms. In the second I site, I(2) is bonded to two equivalent Ba(1) and two equivalent Ca(1) atoms to form a mixture of distorted corner and edge-sharing IBa2Ca2 trigonal pyramids. is represented by the CIF card [CIF]
data_BaCaI4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.222
_cell_length_b   9.222
_cell_length_c   7.769
_cell_angle_alpha   71.345
_cell_angle_beta   71.345
_cell_angle_gamma   110.413
_symmetry_Int_Tables_number   1
_cell_volume   512.750
_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
  Ba  Ba0  1  0.635  0.365  0.750  1.0
  Ba  Ba1  1  0.365  0.635  0.250  1.0
  Ca  Ca2  1  0.002  0.998  0.250  1.0
  Ca  Ca3  1  0.998  0.002  0.750  1.0
  I  I4  1  0.648  0.771  0.719  1.0
  I  I5  1  0.942  0.284  0.421  1.0
  I  I6  1  0.229  0.352  0.781  1.0
  I  I7  1  0.716  0.058  0.079  1.0
  I  I8  1  0.284  0.942  0.921  1.0
  I  I9  1  0.771  0.648  0.219  1.0
  I  I10  1  0.058  0.716  0.579  1.0
  I  I11  1  0.352  0.229  0.281  1.0
[/CIF]
.
The material structure described by BaCaI4 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent I(1) and four equivalent I(2) atoms. Ca(1) is bonded in a 8-coordinate geometry to four equivalent I(1) and four equivalent I(2) atoms. There are two inequivalent I sites. In the first I site, I(1) is bonded in a distorted see-saw-like geometry to two equivalent Ba(1) and two equivalent Ca(1) atoms. In the second I site, I(2) is bonded to two equivalent Ba(1) and two equivalent Ca(1) atoms to form a mixture of distorted corner and edge-sharing IBa2Ca2 trigonal pyramids. is represented by the CIF card [CIF]
data_BaCaI4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.222
_cell_length_b   9.222
_cell_length_c   7.769
_cell_angle_alpha   71.345
_cell_angle_beta   71.345
_cell_angle_gamma   110.413
_symmetry_Int_Tables_number   1
_cell_volume   512.750
_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
  Ba  Ba0  1  0.635  0.365  0.750  1.0
  Ba  Ba1  1  0.365  0.635  0.250  1.0
  Ca  Ca2  1  0.002  0.998  0.250  1.0
  Ca  Ca3  1  0.998  0.002  0.750  1.0
  I  I4  1  0.648  0.771  0.719  1.0
  I  I5  1  0.942  0.284  0.421  1.0
  I  I6  1  0.229  0.352  0.781  1.0
  I  I7  1  0.716  0.058  0.079  1.0
  I  I8  1  0.284  0.942  0.921  1.0
  I  I9  1  0.771  0.648  0.219  1.0
  I  I10  1  0.058  0.716  0.579  1.0
  I  I11  1  0.352  0.229  0.281  1.0
[/CIF]
.