The material described by Ca6Cu2Sn7 crystallizes in the triclinic P-1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 10-coordinate geometry to two equivalent Cu(1), two equivalent Sn(1), two equivalent Sn(2), two equivalent Sn(3), and two equivalent Sn(4) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to two equivalent Cu(1), one Sn(3), two equivalent Sn(2), and three equivalent Sn(1) atoms. In the third Ca site, Ca(3) is bonded in a 7-coordinate geometry to three equivalent Sn(2) and four equivalent Sn(3) atoms. Cu(1) is bonded in a 9-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), one Sn(2), one Sn(4), and three equivalent Sn(1) atoms. There are four inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 8-coordinate geometry to two equivalent Ca(1), three equivalent Ca(2), and three equivalent Cu(1) atoms. In the second Sn site, Sn(2) is bonded in a 9-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), three equivalent Ca(3), one Cu(1), and one Sn(3) atom. In the third Sn site, Sn(3) is bonded in a 9-coordinate geometry to one Ca(2), two equivalent Ca(1), four equivalent Ca(3), one Sn(2), and one Sn(3) atom. In the fourth Sn site, Sn(4) is bonded in a 6-coordinate geometry to four equivalent Ca(1) and two equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_Ca6Cu2Sn7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.583
_cell_length_b   7.459
_cell_length_c   12.375
_cell_angle_alpha   93.689
_cell_angle_beta   90.024
_cell_angle_gamma   108.023
_symmetry_Int_Tables_number   1
_cell_volume   401.341
_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  0.539  0.078  0.701  1.0
  Ca  Ca1  1  0.196  0.392  0.294  1.0
  Ca  Ca2  1  0.804  0.608  0.706  1.0
  Ca  Ca3  1  0.637  0.274  0.001  1.0
  Ca  Ca4  1  0.461  0.922  0.299  1.0
  Ca  Ca5  1  0.363  0.726  0.999  1.0
  Cu  Cu6  1  0.831  0.660  0.390  1.0
  Cu  Cu7  1  0.169  0.340  0.610  1.0
  Sn  Sn8  1  0.659  0.319  0.482  1.0
  Sn  Sn9  1  0.817  0.635  0.177  1.0
  Sn  Sn10  1  0.011  0.022  0.118  1.0
  Sn  Sn11  1  0.183  0.365  0.823  1.0
  Sn  Sn12  1  0.000  0.000  0.500  1.0
  Sn  Sn13  1  0.989  0.978  0.882  1.0
  Sn  Sn14  1  0.341  0.681  0.518  1.0
[/CIF]
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The material described by Ca6Cu2Sn7 crystallizes in the triclinic P-1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 10-coordinate geometry to two equivalent Cu(1), two equivalent Sn(1), two equivalent Sn(2), two equivalent Sn(3), and two equivalent Sn(4) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to two equivalent Cu(1), one Sn(3), two equivalent Sn(2), and three equivalent Sn(1) atoms. In the third Ca site, Ca(3) is bonded in a 7-coordinate geometry to three equivalent Sn(2) and four equivalent Sn(3) atoms. Cu(1) is bonded in a 9-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), one Sn(2), one Sn(4), and three equivalent Sn(1) atoms. There are four inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 8-coordinate geometry to two equivalent Ca(1), three equivalent Ca(2), and three equivalent Cu(1) atoms. In the second Sn site, Sn(2) is bonded in a 9-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), three equivalent Ca(3), one Cu(1), and one Sn(3) atom. In the third Sn site, Sn(3) is bonded in a 9-coordinate geometry to one Ca(2), two equivalent Ca(1), four equivalent Ca(3), one Sn(2), and one Sn(3) atom. In the fourth Sn site, Sn(4) is bonded in a 6-coordinate geometry to four equivalent Ca(1) and two equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_Ca6Cu2Sn7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.583
_cell_length_b   7.459
_cell_length_c   12.375
_cell_angle_alpha   93.689
_cell_angle_beta   90.024
_cell_angle_gamma   108.023
_symmetry_Int_Tables_number   1
_cell_volume   401.341
_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  0.539  0.078  0.701  1.0
  Ca  Ca1  1  0.196  0.392  0.294  1.0
  Ca  Ca2  1  0.804  0.608  0.706  1.0
  Ca  Ca3  1  0.637  0.274  0.001  1.0
  Ca  Ca4  1  0.461  0.922  0.299  1.0
  Ca  Ca5  1  0.363  0.726  0.999  1.0
  Cu  Cu6  1  0.831  0.660  0.390  1.0
  Cu  Cu7  1  0.169  0.340  0.610  1.0
  Sn  Sn8  1  0.659  0.319  0.482  1.0
  Sn  Sn9  1  0.817  0.635  0.177  1.0
  Sn  Sn10  1  0.011  0.022  0.118  1.0
  Sn  Sn11  1  0.183  0.365  0.823  1.0
  Sn  Sn12  1  0.000  0.000  0.500  1.0
  Sn  Sn13  1  0.989  0.978  0.882  1.0
  Sn  Sn14  1  0.341  0.681  0.518  1.0
[/CIF]
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