The material described by CaZn3 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a linear geometry to two equivalent Zn(4) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to two equivalent Zn(2), two equivalent Zn(3), and four equivalent Zn(1) atoms. There are four inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 7-coordinate geometry to two equivalent Ca(2), one Zn(2), one Zn(3), one Zn(4), and two equivalent Zn(1) atoms. In the second Zn site, Zn(2) is bonded in a 9-coordinate geometry to three equivalent Ca(2), three equivalent Zn(1), and three equivalent Zn(3) atoms. In the third Zn site, Zn(3) is bonded in a 2-coordinate geometry to two equivalent Ca(2), two equivalent Zn(1), and two equivalent Zn(2) atoms. In the fourth Zn site, Zn(4) is bonded in a linear geometry to two equivalent Ca(1) and six equivalent Zn(1) atoms. is represented by the CIF card [CIF]
data_CaZn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.121
_cell_length_b   9.121
_cell_length_c   9.762
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   703.335
_cell_formula_units_Z   8
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  0.000  0.000  0.750  1.0
  Ca  Ca1  1  0.543  0.086  0.250  1.0
  Ca  Ca2  1  0.914  0.457  0.250  1.0
  Ca  Ca3  1  0.086  0.543  0.750  1.0
  Ca  Ca4  1  0.457  0.543  0.750  1.0
  Ca  Ca5  1  0.000  0.000  0.250  1.0
  Ca  Ca6  1  0.543  0.457  0.250  1.0
  Ca  Ca7  1  0.457  0.914  0.750  1.0
  Zn  Zn8  1  0.832  0.663  0.508  1.0
  Zn  Zn9  1  0.168  0.337  0.008  1.0
  Zn  Zn10  1  0.337  0.168  0.992  1.0
  Zn  Zn11  1  0.832  0.168  0.992  1.0
  Zn  Zn12  1  0.333  0.667  0.491  1.0
  Zn  Zn13  1  0.234  0.469  0.250  1.0
  Zn  Zn14  1  0.832  0.168  0.508  1.0
  Zn  Zn15  1  0.832  0.663  0.992  1.0
  Zn  Zn16  1  0.667  0.333  0.991  1.0
  Zn  Zn17  1  0.168  0.832  0.008  1.0
  Zn  Zn18  1  0.663  0.832  0.492  1.0
  Zn  Zn19  1  0.469  0.234  0.750  1.0
  Zn  Zn20  1  0.337  0.168  0.508  1.0
  Zn  Zn21  1  0.531  0.766  0.250  1.0
  Zn  Zn22  1  0.663  0.832  0.008  1.0
  Zn  Zn23  1  0.168  0.832  0.492  1.0
  Zn  Zn24  1  0.667  0.333  0.509  1.0
  Zn  Zn25  1  0.000  0.000  0.500  1.0
  Zn  Zn26  1  0.766  0.234  0.750  1.0
  Zn  Zn27  1  0.333  0.667  0.009  1.0
  Zn  Zn28  1  0.234  0.766  0.250  1.0
  Zn  Zn29  1  0.168  0.337  0.492  1.0
  Zn  Zn30  1  0.766  0.531  0.750  1.0
  Zn  Zn31  1  0.000  0.000  0.000  1.0
[/CIF]
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The material described by CaZn3 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a linear geometry to two equivalent Zn(4) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to two equivalent Zn(2), two equivalent Zn(3), and four equivalent Zn(1) atoms. There are four inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 7-coordinate geometry to two equivalent Ca(2), one Zn(2), one Zn(3), one Zn(4), and two equivalent Zn(1) atoms. In the second Zn site, Zn(2) is bonded in a 9-coordinate geometry to three equivalent Ca(2), three equivalent Zn(1), and three equivalent Zn(3) atoms. In the third Zn site, Zn(3) is bonded in a 2-coordinate geometry to two equivalent Ca(2), two equivalent Zn(1), and two equivalent Zn(2) atoms. In the fourth Zn site, Zn(4) is bonded in a linear geometry to two equivalent Ca(1) and six equivalent Zn(1) atoms. is represented by the CIF card [CIF]
data_CaZn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.121
_cell_length_b   9.121
_cell_length_c   9.762
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   703.335
_cell_formula_units_Z   8
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  0.000  0.000  0.750  1.0
  Ca  Ca1  1  0.543  0.086  0.250  1.0
  Ca  Ca2  1  0.914  0.457  0.250  1.0
  Ca  Ca3  1  0.086  0.543  0.750  1.0
  Ca  Ca4  1  0.457  0.543  0.750  1.0
  Ca  Ca5  1  0.000  0.000  0.250  1.0
  Ca  Ca6  1  0.543  0.457  0.250  1.0
  Ca  Ca7  1  0.457  0.914  0.750  1.0
  Zn  Zn8  1  0.832  0.663  0.508  1.0
  Zn  Zn9  1  0.168  0.337  0.008  1.0
  Zn  Zn10  1  0.337  0.168  0.992  1.0
  Zn  Zn11  1  0.832  0.168  0.992  1.0
  Zn  Zn12  1  0.333  0.667  0.491  1.0
  Zn  Zn13  1  0.234  0.469  0.250  1.0
  Zn  Zn14  1  0.832  0.168  0.508  1.0
  Zn  Zn15  1  0.832  0.663  0.992  1.0
  Zn  Zn16  1  0.667  0.333  0.991  1.0
  Zn  Zn17  1  0.168  0.832  0.008  1.0
  Zn  Zn18  1  0.663  0.832  0.492  1.0
  Zn  Zn19  1  0.469  0.234  0.750  1.0
  Zn  Zn20  1  0.337  0.168  0.508  1.0
  Zn  Zn21  1  0.531  0.766  0.250  1.0
  Zn  Zn22  1  0.663  0.832  0.008  1.0
  Zn  Zn23  1  0.168  0.832  0.492  1.0
  Zn  Zn24  1  0.667  0.333  0.509  1.0
  Zn  Zn25  1  0.000  0.000  0.500  1.0
  Zn  Zn26  1  0.766  0.234  0.750  1.0
  Zn  Zn27  1  0.333  0.667  0.009  1.0
  Zn  Zn28  1  0.234  0.766  0.250  1.0
  Zn  Zn29  1  0.168  0.337  0.492  1.0
  Zn  Zn30  1  0.766  0.531  0.750  1.0
  Zn  Zn31  1  0.000  0.000  0.000  1.0
[/CIF]
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