The compound described by CaNiIn4 crystallizes in the monoclinic Cm space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 15-coordinate geometry to two equivalent Ni(1), one In(2), one In(3), one In(6), two equivalent In(1), two equivalent In(4), two equivalent In(5), two equivalent In(7), and two equivalent In(8) atoms. In the second Ca site, Ca(2) is bonded in a 15-coordinate geometry to two equivalent Ni(2), one In(1), one In(5), one In(7), two equivalent In(2), two equivalent In(3), two equivalent In(4), two equivalent In(6), and two equivalent In(8) atoms. In the third Ca site, Ca(1) is bonded in a 15-coordinate geometry to two equivalent Ni(1), one In(2), one In(3), one In(6), two equivalent In(1), two equivalent In(4), two equivalent In(5), two equivalent In(7), and two equivalent In(8) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 9-coordinate geometry to two equivalent Ca(1), one In(1), one In(2), one In(7), two equivalent In(3), and two equivalent In(6) atoms. In the second Ni site, Ni(2) is bonded in a 9-coordinate geometry to two equivalent Ca(2), one In(3), one In(5), one In(6), two equivalent In(1), and two equivalent In(7) atoms. There are ten inequivalent In sites. In the first In site, In(1) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), one Ni(1), two equivalent Ni(2), and one In(8) atom. In the second In site, In(2) is bonded in a 2-coordinate geometry to one Ca(1), two equivalent Ca(2), one Ni(1), two equivalent In(4), and two equivalent In(8) atoms. In the third In site, In(3) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Ca(2), one Ni(2), two equivalent Ni(1), and one In(4) atom. In the fourth In site, In(4) is bonded in a 10-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), one In(3), one In(7), two equivalent In(2), and two equivalent In(5) atoms. In the fifth In site, In(5) is bonded in a 2-coordinate geometry to one Ca(2), two equivalent Ca(1), one Ni(2), two equivalent In(4), and two equivalent In(8) atoms. In the sixth In site, In(6) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Ca(2), one Ni(2), two equivalent Ni(1), and one In(8) atom. In the seventh In site, In(7) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), one Ni(1), two equivalent Ni(2), and one In(4) atom. In the eighth In site, In(8) is bonded in a 10-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), one In(1), one In(6), two equivalent In(2), and two equivalent In(5) atoms. In the ninth In site, In(4) is bonded in a 10-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), one In(3), one In(7), two equivalent In(2), and two equivalent In(5) atoms. In the tenth In site, In(8) is bonded in a 10-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), one In(1), one In(6), two equivalent In(2), and two equivalent In(5) atoms. is represented by the CIF file [CIF]
data_CaIn4Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.541
_cell_length_b   8.541
_cell_length_c   7.141
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   150.665
_symmetry_Int_Tables_number   1
_cell_volume   255.221
_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  0.624  0.376  0.250  1.0
  Ca  Ca1  1  0.376  0.624  0.750  1.0
  In  In2  1  0.188  0.812  0.957  1.0
  In  In3  1  0.431  0.569  0.250  1.0
  In  In4  1  0.812  0.188  0.457  1.0
  In  In5  1  0.000  0.998  0.500  1.0
  In  In6  1  0.575  0.425  0.750  1.0
  In  In7  1  0.818  0.182  0.046  1.0
  In  In8  1  0.188  0.812  0.543  1.0
  In  In9  1  1.000  0.002  0.000  1.0
  Ni  Ni10  1  0.276  0.724  0.250  1.0
  Ni  Ni11  1  0.724  0.276  0.750  1.0
[/CIF]
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The compound described by CaNiIn4 crystallizes in the monoclinic Cm space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 15-coordinate geometry to two equivalent Ni(1), one In(2), one In(3), one In(6), two equivalent In(1), two equivalent In(4), two equivalent In(5), two equivalent In(7), and two equivalent In(8) atoms. In the second Ca site, Ca(2) is bonded in a 15-coordinate geometry to two equivalent Ni(2), one In(1), one In(5), one In(7), two equivalent In(2), two equivalent In(3), two equivalent In(4), two equivalent In(6), and two equivalent In(8) atoms. In the third Ca site, Ca(1) is bonded in a 15-coordinate geometry to two equivalent Ni(1), one In(2), one In(3), one In(6), two equivalent In(1), two equivalent In(4), two equivalent In(5), two equivalent In(7), and two equivalent In(8) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 9-coordinate geometry to two equivalent Ca(1), one In(1), one In(2), one In(7), two equivalent In(3), and two equivalent In(6) atoms. In the second Ni site, Ni(2) is bonded in a 9-coordinate geometry to two equivalent Ca(2), one In(3), one In(5), one In(6), two equivalent In(1), and two equivalent In(7) atoms. There are ten inequivalent In sites. In the first In site, In(1) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), one Ni(1), two equivalent Ni(2), and one In(8) atom. In the second In site, In(2) is bonded in a 2-coordinate geometry to one Ca(1), two equivalent Ca(2), one Ni(1), two equivalent In(4), and two equivalent In(8) atoms. In the third In site, In(3) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Ca(2), one Ni(2), two equivalent Ni(1), and one In(4) atom. In the fourth In site, In(4) is bonded in a 10-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), one In(3), one In(7), two equivalent In(2), and two equivalent In(5) atoms. In the fifth In site, In(5) is bonded in a 2-coordinate geometry to one Ca(2), two equivalent Ca(1), one Ni(2), two equivalent In(4), and two equivalent In(8) atoms. In the sixth In site, In(6) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Ca(2), one Ni(2), two equivalent Ni(1), and one In(8) atom. In the seventh In site, In(7) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), one Ni(1), two equivalent Ni(2), and one In(4) atom. In the eighth In site, In(8) is bonded in a 10-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), one In(1), one In(6), two equivalent In(2), and two equivalent In(5) atoms. In the ninth In site, In(4) is bonded in a 10-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), one In(3), one In(7), two equivalent In(2), and two equivalent In(5) atoms. In the tenth In site, In(8) is bonded in a 10-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), one In(1), one In(6), two equivalent In(2), and two equivalent In(5) atoms. is represented by the CIF file [CIF]
data_CaIn4Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.541
_cell_length_b   8.541
_cell_length_c   7.141
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   150.665
_symmetry_Int_Tables_number   1
_cell_volume   255.221
_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  0.624  0.376  0.250  1.0
  Ca  Ca1  1  0.376  0.624  0.750  1.0
  In  In2  1  0.188  0.812  0.957  1.0
  In  In3  1  0.431  0.569  0.250  1.0
  In  In4  1  0.812  0.188  0.457  1.0
  In  In5  1  0.000  0.998  0.500  1.0
  In  In6  1  0.575  0.425  0.750  1.0
  In  In7  1  0.818  0.182  0.046  1.0
  In  In8  1  0.188  0.812  0.543  1.0
  In  In9  1  1.000  0.002  0.000  1.0
  Ni  Ni10  1  0.276  0.724  0.250  1.0
  Ni  Ni11  1  0.724  0.276  0.750  1.0
[/CIF]
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