The crystal structure described by CaNiIn4 crystallizes in the orthorhombic Cmcm space group. Ca(1) is bonded in a 15-coordinate geometry to two equivalent Ni(1), three equivalent In(2), four equivalent In(3), and six equivalent In(1) atoms. Ni(1) is bonded in a 9-coordinate geometry to two equivalent Ca(1), one In(2), and six equivalent In(1) atoms. There are three inequivalent In sites. In the first In site, In(1) is bonded in a 5-coordinate geometry to three equivalent Ca(1), three equivalent Ni(1), and one In(3) atom. In the second In site, In(2) is bonded in a 2-coordinate geometry to three equivalent Ca(1), one Ni(1), and four equivalent In(3) atoms. In the third In site, In(3) is bonded in a distorted q6 geometry to four equivalent Ca(1), two equivalent In(1), and four equivalent In(2) atoms. is represented by the CIF file [CIF]
data_CaIn4Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.424
_cell_length_b   7.313
_cell_length_c   8.621
_cell_angle_alpha   90.000
_cell_angle_beta   104.866
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   269.594
_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  0.875  0.250  0.751  1.0
  Ca  Ca1  1  0.125  0.750  0.249  1.0
  In  In2  1  0.312  0.548  0.624  1.0
  In  In3  1  0.073  0.250  0.145  1.0
  In  In4  1  0.688  0.048  0.376  1.0
  In  In5  1  0.500  0.000  0.000  1.0
  In  In6  1  0.927  0.750  0.855  1.0
  In  In7  1  0.688  0.452  0.376  1.0
  In  In8  1  0.312  0.952  0.624  1.0
  In  In9  1  0.500  0.500  0.000  1.0
  Ni  Ni10  1  0.226  0.250  0.452  1.0
  Ni  Ni11  1  0.774  0.750  0.548  1.0
[/CIF]
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The crystal structure described by CaNiIn4 crystallizes in the orthorhombic Cmcm space group. Ca(1) is bonded in a 15-coordinate geometry to two equivalent Ni(1), three equivalent In(2), four equivalent In(3), and six equivalent In(1) atoms. Ni(1) is bonded in a 9-coordinate geometry to two equivalent Ca(1), one In(2), and six equivalent In(1) atoms. There are three inequivalent In sites. In the first In site, In(1) is bonded in a 5-coordinate geometry to three equivalent Ca(1), three equivalent Ni(1), and one In(3) atom. In the second In site, In(2) is bonded in a 2-coordinate geometry to three equivalent Ca(1), one Ni(1), and four equivalent In(3) atoms. In the third In site, In(3) is bonded in a distorted q6 geometry to four equivalent Ca(1), two equivalent In(1), and four equivalent In(2) atoms. is represented by the CIF file [CIF]
data_CaIn4Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.424
_cell_length_b   7.313
_cell_length_c   8.621
_cell_angle_alpha   90.000
_cell_angle_beta   104.866
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   269.594
_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  0.875  0.250  0.751  1.0
  Ca  Ca1  1  0.125  0.750  0.249  1.0
  In  In2  1  0.312  0.548  0.624  1.0
  In  In3  1  0.073  0.250  0.145  1.0
  In  In4  1  0.688  0.048  0.376  1.0
  In  In5  1  0.500  0.000  0.000  1.0
  In  In6  1  0.927  0.750  0.855  1.0
  In  In7  1  0.688  0.452  0.376  1.0
  In  In8  1  0.312  0.952  0.624  1.0
  In  In9  1  0.500  0.500  0.000  1.0
  Ni  Ni10  1  0.226  0.250  0.452  1.0
  Ni  Ni11  1  0.774  0.750  0.548  1.0
[/CIF]
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