The compound described by RbCa3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Rb(1) is bonded to four equivalent Ca(2) and eight equivalent Ca(1) atoms to form RbCa12 cuboctahedra that share corners with four equivalent Rb(1)Ca12 cuboctahedra, corners with eight equivalent Ca(2)Rb4Ca8 cuboctahedra, edges with eight equivalent Rb(1)Ca12 cuboctahedra, edges with sixteen equivalent Ca(1)Rb4Ca8 cuboctahedra, faces with four equivalent Rb(1)Ca12 cuboctahedra, faces with six equivalent Ca(2)Rb4Ca8 cuboctahedra, and faces with eight equivalent Ca(1)Rb4Ca8 cuboctahedra. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to four equivalent Rb(1), four equivalent Ca(1), and four equivalent Ca(2) atoms to form CaRb4Ca8 cuboctahedra that share corners with twelve equivalent Ca(1)Rb4Ca8 cuboctahedra, edges with eight equivalent Rb(1)Ca12 cuboctahedra, edges with eight equivalent Ca(1)Rb4Ca8 cuboctahedra, edges with eight equivalent Ca(2)Rb4Ca8 cuboctahedra, faces with four equivalent Rb(1)Ca12 cuboctahedra, faces with four equivalent Ca(2)Rb4Ca8 cuboctahedra, and faces with ten equivalent Ca(1)Rb4Ca8 cuboctahedra. In the second Ca site, Ca(2) is bonded to four equivalent Rb(1) and eight equivalent Ca(1) atoms to form CaRb4Ca8 cuboctahedra that share corners with four equivalent Ca(2)Rb4Ca8 cuboctahedra, corners with eight equivalent Rb(1)Ca12 cuboctahedra, edges with eight equivalent Ca(2)Rb4Ca8 cuboctahedra, edges with sixteen equivalent Ca(1)Rb4Ca8 cuboctahedra, faces with four equivalent Ca(2)Rb4Ca8 cuboctahedra, faces with six equivalent Rb(1)Ca12 cuboctahedra, and faces with eight equivalent Ca(1)Rb4Ca8 cuboctahedra. is represented by the CIF card [CIF]
data_RbCa3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.150
_cell_length_b   7.150
_cell_length_c   7.150
_cell_angle_alpha   131.892
_cell_angle_beta   131.892
_cell_angle_gamma   70.400
_symmetry_Int_Tables_number   1
_cell_volume   198.527
_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
  Rb  Rb0  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 compound described by RbCa3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Rb(1) is bonded to four equivalent Ca(2) and eight equivalent Ca(1) atoms to form RbCa12 cuboctahedra that share corners with four equivalent Rb(1)Ca12 cuboctahedra, corners with eight equivalent Ca(2)Rb4Ca8 cuboctahedra, edges with eight equivalent Rb(1)Ca12 cuboctahedra, edges with sixteen equivalent Ca(1)Rb4Ca8 cuboctahedra, faces with four equivalent Rb(1)Ca12 cuboctahedra, faces with six equivalent Ca(2)Rb4Ca8 cuboctahedra, and faces with eight equivalent Ca(1)Rb4Ca8 cuboctahedra. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to four equivalent Rb(1), four equivalent Ca(1), and four equivalent Ca(2) atoms to form CaRb4Ca8 cuboctahedra that share corners with twelve equivalent Ca(1)Rb4Ca8 cuboctahedra, edges with eight equivalent Rb(1)Ca12 cuboctahedra, edges with eight equivalent Ca(1)Rb4Ca8 cuboctahedra, edges with eight equivalent Ca(2)Rb4Ca8 cuboctahedra, faces with four equivalent Rb(1)Ca12 cuboctahedra, faces with four equivalent Ca(2)Rb4Ca8 cuboctahedra, and faces with ten equivalent Ca(1)Rb4Ca8 cuboctahedra. In the second Ca site, Ca(2) is bonded to four equivalent Rb(1) and eight equivalent Ca(1) atoms to form CaRb4Ca8 cuboctahedra that share corners with four equivalent Ca(2)Rb4Ca8 cuboctahedra, corners with eight equivalent Rb(1)Ca12 cuboctahedra, edges with eight equivalent Ca(2)Rb4Ca8 cuboctahedra, edges with sixteen equivalent Ca(1)Rb4Ca8 cuboctahedra, faces with four equivalent Ca(2)Rb4Ca8 cuboctahedra, faces with six equivalent Rb(1)Ca12 cuboctahedra, and faces with eight equivalent Ca(1)Rb4Ca8 cuboctahedra. is represented by the CIF card [CIF]
data_RbCa3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.150
_cell_length_b   7.150
_cell_length_c   7.150
_cell_angle_alpha   131.892
_cell_angle_beta   131.892
_cell_angle_gamma   70.400
_symmetry_Int_Tables_number   1
_cell_volume   198.527
_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
  Rb  Rb0  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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