The compound described by CaIn crystallizes in the tetragonal I4/mmm space group. There are seven inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted body-centered cubic geometry to eight In(1,1,1,1,1,1,1) atoms. In the second Ca site, Ca(1) is bonded in a distorted body-centered cubic geometry to eight In(1,1,1,1,1,1,1) atoms. In the third Ca site, Ca(2) is bonded in a 8-coordinate geometry to eight In(1,1,1,1,1,1,1) atoms. In the fourth Ca site, Ca(2) is bonded in a 8-coordinate geometry to eight In(1,1,1,1,1,1,1) atoms. In the fifth Ca site, Ca(1) is bonded in a distorted body-centered cubic geometry to eight In(1,1,1,1,1,1,1) atoms. In the sixth Ca site, Ca(1) is bonded in a distorted body-centered cubic geometry to eight In(1,1,1,1,1,1,1) atoms. In the seventh Ca site, Ca(2) is bonded in a 8-coordinate geometry to eight In(1,1,1,1,1,1,1) atoms. There are seven inequivalent In sites. In the first In site, In(1) is bonded in a 10-coordinate geometry to four Ca(1,1,1,1); four Ca(2,2,2); and two In(1,1) atoms. In the second In site, In(1) is bonded in a 10-coordinate geometry to four Ca(1,1,1,1); four Ca(2,2,2); and two In(1,1) atoms. In the third In site, In(1) is bonded in a 10-coordinate geometry to four Ca(1,1,1,1); four Ca(2,2,2); and two In(1,1) atoms. In the fourth In site, In(1) is bonded in a 10-coordinate geometry to four Ca(1,1,1,1); four Ca(2,2,2); and two In(1,1) atoms. In the fifth In site, In(1) is bonded in a 10-coordinate geometry to four Ca(1,1,1,1); four Ca(2,2,2); and two In(1,1) atoms. In the sixth In site, In(1) is bonded in a 10-coordinate geometry to four Ca(1,1,1,1); four Ca(2,2,2); and two In(1,1) atoms. In the seventh In site, In(1) is bonded in a 10-coordinate geometry to four Ca(1,1,1,1); four Ca(2,2,2); and two In(1,1) atoms. is represented by the CIF card [CIF]
data_CaIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.690
_cell_length_b   6.690
_cell_length_c   6.690
_cell_angle_alpha   101.927
_cell_angle_beta   113.370
_cell_angle_gamma   113.370
_symmetry_Int_Tables_number   1
_cell_volume   227.501
_cell_formula_units_Z   4
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  0.500  0.750  0.250  1.0
  Ca  Ca1  1  0.500  0.250  0.750  1.0
  Ca  Ca2  1  0.000  0.707  0.707  1.0
  Ca  Ca3  1  0.000  0.293  0.293  1.0
  In  In4  1  0.566  0.783  0.783  1.0
  In  In5  1  0.000  0.783  0.217  1.0
  In  In6  1  0.000  0.217  0.783  1.0
  In  In7  1  0.434  0.217  0.217  1.0
[/CIF]
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The compound described by CaIn crystallizes in the tetragonal I4/mmm space group. There are seven inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted body-centered cubic geometry to eight In(1,1,1,1,1,1,1) atoms. In the second Ca site, Ca(1) is bonded in a distorted body-centered cubic geometry to eight In(1,1,1,1,1,1,1) atoms. In the third Ca site, Ca(2) is bonded in a 8-coordinate geometry to eight In(1,1,1,1,1,1,1) atoms. In the fourth Ca site, Ca(2) is bonded in a 8-coordinate geometry to eight In(1,1,1,1,1,1,1) atoms. In the fifth Ca site, Ca(1) is bonded in a distorted body-centered cubic geometry to eight In(1,1,1,1,1,1,1) atoms. In the sixth Ca site, Ca(1) is bonded in a distorted body-centered cubic geometry to eight In(1,1,1,1,1,1,1) atoms. In the seventh Ca site, Ca(2) is bonded in a 8-coordinate geometry to eight In(1,1,1,1,1,1,1) atoms. There are seven inequivalent In sites. In the first In site, In(1) is bonded in a 10-coordinate geometry to four Ca(1,1,1,1); four Ca(2,2,2); and two In(1,1) atoms. In the second In site, In(1) is bonded in a 10-coordinate geometry to four Ca(1,1,1,1); four Ca(2,2,2); and two In(1,1) atoms. In the third In site, In(1) is bonded in a 10-coordinate geometry to four Ca(1,1,1,1); four Ca(2,2,2); and two In(1,1) atoms. In the fourth In site, In(1) is bonded in a 10-coordinate geometry to four Ca(1,1,1,1); four Ca(2,2,2); and two In(1,1) atoms. In the fifth In site, In(1) is bonded in a 10-coordinate geometry to four Ca(1,1,1,1); four Ca(2,2,2); and two In(1,1) atoms. In the sixth In site, In(1) is bonded in a 10-coordinate geometry to four Ca(1,1,1,1); four Ca(2,2,2); and two In(1,1) atoms. In the seventh In site, In(1) is bonded in a 10-coordinate geometry to four Ca(1,1,1,1); four Ca(2,2,2); and two In(1,1) atoms. is represented by the CIF card [CIF]
data_CaIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.690
_cell_length_b   6.690
_cell_length_c   6.690
_cell_angle_alpha   101.927
_cell_angle_beta   113.370
_cell_angle_gamma   113.370
_symmetry_Int_Tables_number   1
_cell_volume   227.501
_cell_formula_units_Z   4
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  0.500  0.750  0.250  1.0
  Ca  Ca1  1  0.500  0.250  0.750  1.0
  Ca  Ca2  1  0.000  0.707  0.707  1.0
  Ca  Ca3  1  0.000  0.293  0.293  1.0
  In  In4  1  0.566  0.783  0.783  1.0
  In  In5  1  0.000  0.783  0.217  1.0
  In  In6  1  0.000  0.217  0.783  1.0
  In  In7  1  0.434  0.217  0.217  1.0
[/CIF]
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