The material described by BaCaI4 crystallizes in the monoclinic P2/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 to two equivalent I(1) and four equivalent I(2) atoms to form distorted edge-sharing CaI6 octahedra. There are two inequivalent I sites. In the first I site, I(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba(1) and one Ca(1) atom. 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 file [CIF]
data_BaCaI4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.346
_cell_length_b   7.962
_cell_length_c   8.315
_cell_angle_alpha   78.704
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   541.867
_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  0.271  0.500  0.750  1.0
  Ba  Ba1  1  0.729  0.500  0.250  1.0
  Ca  Ca2  1  0.839  0.000  0.750  1.0
  Ca  Ca3  1  0.161  0.000  0.250  1.0
  I  I4  1  0.571  0.753  0.900  1.0
  I  I5  1  0.932  0.752  0.508  1.0
  I  I6  1  0.429  0.753  0.400  1.0
  I  I7  1  0.068  0.752  0.008  1.0
  I  I8  1  0.932  0.248  0.992  1.0
  I  I9  1  0.571  0.247  0.600  1.0
  I  I10  1  0.068  0.248  0.492  1.0
  I  I11  1  0.429  0.247  0.100  1.0
[/CIF]
.
The material described by BaCaI4 crystallizes in the monoclinic P2/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 to two equivalent I(1) and four equivalent I(2) atoms to form distorted edge-sharing CaI6 octahedra. There are two inequivalent I sites. In the first I site, I(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba(1) and one Ca(1) atom. 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 file [CIF]
data_BaCaI4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.346
_cell_length_b   7.962
_cell_length_c   8.315
_cell_angle_alpha   78.704
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   541.867
_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  0.271  0.500  0.750  1.0
  Ba  Ba1  1  0.729  0.500  0.250  1.0
  Ca  Ca2  1  0.839  0.000  0.750  1.0
  Ca  Ca3  1  0.161  0.000  0.250  1.0
  I  I4  1  0.571  0.753  0.900  1.0
  I  I5  1  0.932  0.752  0.508  1.0
  I  I6  1  0.429  0.753  0.400  1.0
  I  I7  1  0.068  0.752  0.008  1.0
  I  I8  1  0.932  0.248  0.992  1.0
  I  I9  1  0.571  0.247  0.600  1.0
  I  I10  1  0.068  0.248  0.492  1.0
  I  I11  1  0.429  0.247  0.100  1.0
[/CIF]
.