The material structure described by CsCa3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. Cs(1) is bonded to four equivalent Ca(2) and eight equivalent Ca(1) atoms to form CsCa12 cuboctahedra that share corners with four equivalent Cs(1)Ca12 cuboctahedra, corners with eight equivalent Ca(2)Cs4Ca8 cuboctahedra, edges with eight equivalent Cs(1)Ca12 cuboctahedra, faces with four equivalent Cs(1)Ca12 cuboctahedra, and faces with six equivalent Ca(2)Cs4Ca8 cuboctahedra. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 4-coordinate geometry to four equivalent Cs(1) and four equivalent Ca(2) atoms. In the second Ca site, Ca(2) is bonded to four equivalent Cs(1) and eight equivalent Ca(1) atoms to form CaCs4Ca8 cuboctahedra that share corners with four equivalent Ca(2)Cs4Ca8 cuboctahedra, corners with eight equivalent Cs(1)Ca12 cuboctahedra, edges with eight equivalent Ca(2)Cs4Ca8 cuboctahedra, faces with four equivalent Ca(2)Cs4Ca8 cuboctahedra, and faces with six equivalent Cs(1)Ca12 cuboctahedra. is represented by the CIF card [CIF]
data_CsCa3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.059
_cell_length_b   7.059
_cell_length_c   7.059
_cell_angle_alpha   129.310
_cell_angle_beta   129.310
_cell_angle_gamma   74.512
_symmetry_Int_Tables_number   1
_cell_volume   205.200
_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
  Cs  Cs0  1  0.000  0.000  0.000  1.0
  Ca  Ca1  1  0.750  0.250  0.500  1.0
  Ca  Ca2  1  0.250  0.750  0.500  1.0
  Ca  Ca3  1  0.500  0.500  0.000  1.0
[/CIF]
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The material structure described by CsCa3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. Cs(1) is bonded to four equivalent Ca(2) and eight equivalent Ca(1) atoms to form CsCa12 cuboctahedra that share corners with four equivalent Cs(1)Ca12 cuboctahedra, corners with eight equivalent Ca(2)Cs4Ca8 cuboctahedra, edges with eight equivalent Cs(1)Ca12 cuboctahedra, faces with four equivalent Cs(1)Ca12 cuboctahedra, and faces with six equivalent Ca(2)Cs4Ca8 cuboctahedra. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 4-coordinate geometry to four equivalent Cs(1) and four equivalent Ca(2) atoms. In the second Ca site, Ca(2) is bonded to four equivalent Cs(1) and eight equivalent Ca(1) atoms to form CaCs4Ca8 cuboctahedra that share corners with four equivalent Ca(2)Cs4Ca8 cuboctahedra, corners with eight equivalent Cs(1)Ca12 cuboctahedra, edges with eight equivalent Ca(2)Cs4Ca8 cuboctahedra, faces with four equivalent Ca(2)Cs4Ca8 cuboctahedra, and faces with six equivalent Cs(1)Ca12 cuboctahedra. is represented by the CIF card [CIF]
data_CsCa3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.059
_cell_length_b   7.059
_cell_length_c   7.059
_cell_angle_alpha   129.310
_cell_angle_beta   129.310
_cell_angle_gamma   74.512
_symmetry_Int_Tables_number   1
_cell_volume   205.200
_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
  Cs  Cs0  1  0.000  0.000  0.000  1.0
  Ca  Ca1  1  0.750  0.250  0.500  1.0
  Ca  Ca2  1  0.250  0.750  0.500  1.0
  Ca  Ca3  1  0.500  0.500  0.000  1.0
[/CIF]
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