The material described by Ca2PI crystallizes in the triclinic P1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to three equivalent P(1) and two equivalent I(1) atoms. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to three equivalent P(1) and three equivalent I(1) atoms. P(1) is bonded to three equivalent Ca(1) and three equivalent Ca(2) atoms to form edge-sharing PCa6 octahedra. I(1) is bonded in a 5-coordinate geometry to two equivalent Ca(1) and three equivalent Ca(2) atoms. is represented by the CIF card [CIF]
data_Ca2PI
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.208
_cell_length_b   4.259
_cell_length_c   7.952
_cell_angle_alpha   94.396
_cell_angle_beta   87.891
_cell_angle_gamma   119.563
_symmetry_Int_Tables_number   1
_cell_volume   123.588
_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  0.346  0.709  0.682  1.0
  Ca  Ca1  1  0.687  0.334  0.315  1.0
  P  P2  1  0.018  0.024  0.500  1.0
  I  I3  1  0.949  0.934  0.002  1.0
[/CIF]
.
The material described by Ca2PI crystallizes in the triclinic P1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to three equivalent P(1) and two equivalent I(1) atoms. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to three equivalent P(1) and three equivalent I(1) atoms. P(1) is bonded to three equivalent Ca(1) and three equivalent Ca(2) atoms to form edge-sharing PCa6 octahedra. I(1) is bonded in a 5-coordinate geometry to two equivalent Ca(1) and three equivalent Ca(2) atoms. is represented by the CIF card [CIF]
data_Ca2PI
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.208
_cell_length_b   4.259
_cell_length_c   7.952
_cell_angle_alpha   94.396
_cell_angle_beta   87.891
_cell_angle_gamma   119.563
_symmetry_Int_Tables_number   1
_cell_volume   123.588
_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  0.346  0.709  0.682  1.0
  Ca  Ca1  1  0.687  0.334  0.315  1.0
  P  P2  1  0.018  0.024  0.500  1.0
  I  I3  1  0.949  0.934  0.002  1.0
[/CIF]
.