The compound described by LiCaSn crystallizes in the hexagonal P-6m2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to three equivalent Ca(1), one Sn(2), and three equivalent Sn(1) atoms. In the second Li site, Li(2) is bonded in a trigonal planar geometry to six equivalent Ca(1) and three equivalent Sn(2) atoms. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 14-coordinate geometry to three equivalent Li(1), three equivalent Li(2), one Ca(1), one Ca(2), three equivalent Sn(1), and three equivalent Sn(2) atoms. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to two equivalent Ca(1) and six equivalent Sn(1) atoms. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 10-coordinate geometry to three equivalent Li(1), three equivalent Ca(1), three equivalent Ca(2), and one Sn(1) atom. In the second Sn site, Sn(2) is bonded in a 11-coordinate geometry to two equivalent Li(1), three equivalent Li(2), and six equivalent Ca(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCaSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.924
_cell_length_b   4.924
_cell_length_c   10.833
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   227.468
_cell_formula_units_Z   3
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
  Li  Li0  1  0.333  0.667  0.799  1.0
  Li  Li1  1  0.667  0.333  0.495  1.0
  Li  Li2  1  0.333  0.667  0.192  1.0
  Ca  Ca3  1  0.000  0.000  0.662  1.0
  Ca  Ca4  1  0.000  0.000  0.328  1.0
  Ca  Ca5  1  0.000  0.000  0.995  1.0
  Sn  Sn6  1  0.667  0.333  0.846  1.0
  Sn  Sn7  1  0.667  0.333  0.144  1.0
  Sn  Sn8  1  0.333  0.667  0.495  1.0
[/CIF]
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The compound described by LiCaSn crystallizes in the hexagonal P-6m2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to three equivalent Ca(1), one Sn(2), and three equivalent Sn(1) atoms. In the second Li site, Li(2) is bonded in a trigonal planar geometry to six equivalent Ca(1) and three equivalent Sn(2) atoms. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 14-coordinate geometry to three equivalent Li(1), three equivalent Li(2), one Ca(1), one Ca(2), three equivalent Sn(1), and three equivalent Sn(2) atoms. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to two equivalent Ca(1) and six equivalent Sn(1) atoms. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 10-coordinate geometry to three equivalent Li(1), three equivalent Ca(1), three equivalent Ca(2), and one Sn(1) atom. In the second Sn site, Sn(2) is bonded in a 11-coordinate geometry to two equivalent Li(1), three equivalent Li(2), and six equivalent Ca(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCaSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.924
_cell_length_b   4.924
_cell_length_c   10.833
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   227.468
_cell_formula_units_Z   3
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
  Li  Li0  1  0.333  0.667  0.799  1.0
  Li  Li1  1  0.667  0.333  0.495  1.0
  Li  Li2  1  0.333  0.667  0.192  1.0
  Ca  Ca3  1  0.000  0.000  0.662  1.0
  Ca  Ca4  1  0.000  0.000  0.328  1.0
  Ca  Ca5  1  0.000  0.000  0.995  1.0
  Sn  Sn6  1  0.667  0.333  0.846  1.0
  Sn  Sn7  1  0.667  0.333  0.144  1.0
  Sn  Sn8  1  0.333  0.667  0.495  1.0
[/CIF]
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