The structure described by CaSm3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Ca(1) is bonded to twelve Sm(1,1) atoms to form CaSm12 cuboctahedra that share corners with six equivalent Ca(1)Sm12 cuboctahedra; corners with twelve Sm(1,1)Ca4Sm8 cuboctahedra; edges with eighteen Sm(1,1)Ca4Sm8 cuboctahedra; faces with eight equivalent Ca(1)Sm12 cuboctahedra; and faces with twelve Sm(1,1)Ca4Sm8 cuboctahedra. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded to four equivalent Ca(1) and eight Sm(1,1) atoms to form SmCa4Sm8 cuboctahedra that share corners with four equivalent Ca(1)Sm12 cuboctahedra; corners with fourteen Sm(1,1)Ca4Sm8 cuboctahedra; edges with six equivalent Ca(1)Sm12 cuboctahedra; edges with twelve Sm(1,1)Ca4Sm8 cuboctahedra; faces with four equivalent Ca(1)Sm12 cuboctahedra; and faces with sixteen Sm(1,1)Ca4Sm8 cuboctahedra. In the second Sm site, Sm(1) is bonded to four equivalent Ca(1) and eight equivalent Sm(1) atoms to form SmCa4Sm8 cuboctahedra that share corners with four equivalent Ca(1)Sm12 cuboctahedra; corners with fourteen Sm(1,1)Ca4Sm8 cuboctahedra; edges with six equivalent Ca(1)Sm12 cuboctahedra; edges with twelve equivalent Sm(1)Ca4Sm8 cuboctahedra; faces with four equivalent Ca(1)Sm12 cuboctahedra; and faces with sixteen Sm(1,1)Ca4Sm8 cuboctahedra. is represented by the CIF card [CIF]
data_CaSm3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.413
_cell_length_b   7.413
_cell_length_c   5.938
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   282.592
_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
  Ca  Ca0  1  0.333  0.667  0.750  1.0
  Ca  Ca1  1  0.667  0.333  0.250  1.0
  Sm  Sm2  1  0.164  0.329  0.250  1.0
  Sm  Sm3  1  0.671  0.836  0.250  1.0
  Sm  Sm4  1  0.164  0.836  0.250  1.0
  Sm  Sm5  1  0.836  0.671  0.750  1.0
  Sm  Sm6  1  0.329  0.164  0.750  1.0
  Sm  Sm7  1  0.836  0.164  0.750  1.0
[/CIF]
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The structure described by CaSm3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Ca(1) is bonded to twelve Sm(1,1) atoms to form CaSm12 cuboctahedra that share corners with six equivalent Ca(1)Sm12 cuboctahedra; corners with twelve Sm(1,1)Ca4Sm8 cuboctahedra; edges with eighteen Sm(1,1)Ca4Sm8 cuboctahedra; faces with eight equivalent Ca(1)Sm12 cuboctahedra; and faces with twelve Sm(1,1)Ca4Sm8 cuboctahedra. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded to four equivalent Ca(1) and eight Sm(1,1) atoms to form SmCa4Sm8 cuboctahedra that share corners with four equivalent Ca(1)Sm12 cuboctahedra; corners with fourteen Sm(1,1)Ca4Sm8 cuboctahedra; edges with six equivalent Ca(1)Sm12 cuboctahedra; edges with twelve Sm(1,1)Ca4Sm8 cuboctahedra; faces with four equivalent Ca(1)Sm12 cuboctahedra; and faces with sixteen Sm(1,1)Ca4Sm8 cuboctahedra. In the second Sm site, Sm(1) is bonded to four equivalent Ca(1) and eight equivalent Sm(1) atoms to form SmCa4Sm8 cuboctahedra that share corners with four equivalent Ca(1)Sm12 cuboctahedra; corners with fourteen Sm(1,1)Ca4Sm8 cuboctahedra; edges with six equivalent Ca(1)Sm12 cuboctahedra; edges with twelve equivalent Sm(1)Ca4Sm8 cuboctahedra; faces with four equivalent Ca(1)Sm12 cuboctahedra; and faces with sixteen Sm(1,1)Ca4Sm8 cuboctahedra. is represented by the CIF card [CIF]
data_CaSm3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.413
_cell_length_b   7.413
_cell_length_c   5.938
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   282.592
_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
  Ca  Ca0  1  0.333  0.667  0.750  1.0
  Ca  Ca1  1  0.667  0.333  0.250  1.0
  Sm  Sm2  1  0.164  0.329  0.250  1.0
  Sm  Sm3  1  0.671  0.836  0.250  1.0
  Sm  Sm4  1  0.164  0.836  0.250  1.0
  Sm  Sm5  1  0.836  0.671  0.750  1.0
  Sm  Sm6  1  0.329  0.164  0.750  1.0
  Sm  Sm7  1  0.836  0.164  0.750  1.0
[/CIF]
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