The structure described by Ca2CuIn3 crystallizes in the monoclinic Cm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 12-coordinate geometry to three equivalent Cu(1), three equivalent In(1), three equivalent In(2), and three equivalent In(3) atoms. In the second Ca site, Ca(2) is bonded in a 11-coordinate geometry to three equivalent Cu(1), three equivalent In(1), three equivalent In(2), and three equivalent In(3) atoms. Cu(1) is bonded in a 10-coordinate geometry to three equivalent Ca(1), three equivalent Ca(2), one In(1), one In(3), and two equivalent In(2) atoms. There are three inequivalent In sites. In the first In site, In(1) is bonded in a 10-coordinate geometry to three equivalent Ca(1), three equivalent Ca(2), one Cu(1), one In(2), and two equivalent In(3) atoms. In the second In site, In(2) is bonded in a 10-coordinate geometry to three equivalent Ca(1), three equivalent Ca(2), two equivalent Cu(1), one In(1), and one In(3) atom. In the third In site, In(3) is bonded in a 10-coordinate geometry to three equivalent Ca(1), three equivalent Ca(2), one Cu(1), one In(2), and two equivalent In(1) atoms. is represented by the CIF card [CIF]
data_Ca2In3Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.771
_cell_length_b   6.177
_cell_length_c   6.117
_cell_angle_alpha   93.515
_cell_angle_beta   112.951
_cell_angle_gamma   67.281
_symmetry_Int_Tables_number   1
_cell_volume   152.281
_cell_formula_units_Z   1
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  0.750  0.709  0.209  1.0
  Ca  Ca1  1  0.250  0.295  0.794  1.0
  In  In2  1  0.461  0.681  0.603  1.0
  In  In3  1  0.052  0.131  0.234  1.0
  In  In4  1  0.937  0.904  0.778  1.0
  Cu  Cu5  1  0.550  0.280  0.381  1.0
[/CIF]
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The structure described by Ca2CuIn3 crystallizes in the monoclinic Cm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 12-coordinate geometry to three equivalent Cu(1), three equivalent In(1), three equivalent In(2), and three equivalent In(3) atoms. In the second Ca site, Ca(2) is bonded in a 11-coordinate geometry to three equivalent Cu(1), three equivalent In(1), three equivalent In(2), and three equivalent In(3) atoms. Cu(1) is bonded in a 10-coordinate geometry to three equivalent Ca(1), three equivalent Ca(2), one In(1), one In(3), and two equivalent In(2) atoms. There are three inequivalent In sites. In the first In site, In(1) is bonded in a 10-coordinate geometry to three equivalent Ca(1), three equivalent Ca(2), one Cu(1), one In(2), and two equivalent In(3) atoms. In the second In site, In(2) is bonded in a 10-coordinate geometry to three equivalent Ca(1), three equivalent Ca(2), two equivalent Cu(1), one In(1), and one In(3) atom. In the third In site, In(3) is bonded in a 10-coordinate geometry to three equivalent Ca(1), three equivalent Ca(2), one Cu(1), one In(2), and two equivalent In(1) atoms. is represented by the CIF card [CIF]
data_Ca2In3Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.771
_cell_length_b   6.177
_cell_length_c   6.117
_cell_angle_alpha   93.515
_cell_angle_beta   112.951
_cell_angle_gamma   67.281
_symmetry_Int_Tables_number   1
_cell_volume   152.281
_cell_formula_units_Z   1
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  0.750  0.709  0.209  1.0
  Ca  Ca1  1  0.250  0.295  0.794  1.0
  In  In2  1  0.461  0.681  0.603  1.0
  In  In3  1  0.052  0.131  0.234  1.0
  In  In4  1  0.937  0.904  0.778  1.0
  Cu  Cu5  1  0.550  0.280  0.381  1.0
[/CIF]
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