The material described by CaZn3O4 is Enargite-like structured and crystallizes in the monoclinic Cm space group. Ca(1) is bonded to one O(1), one O(4), and two equivalent O(3) atoms to form CaO4 tetrahedra that share corners with two equivalent Ca(1)O4 tetrahedra, corners with three equivalent Zn(2)O4 tetrahedra, corners with three equivalent Zn(3)O4 tetrahedra, and corners with four equivalent Zn(1)O4 tetrahedra. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(2), one O(3), and two equivalent O(4) atoms to form ZnO4 tetrahedra that share corners with two equivalent Zn(1)O4 tetrahedra, corners with three equivalent Zn(2)O4 tetrahedra, corners with three equivalent Zn(3)O4 tetrahedra, and corners with four equivalent Ca(1)O4 tetrahedra. In the second Zn site, Zn(2) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form ZnO4 tetrahedra that share corners with two equivalent Zn(2)O4 tetrahedra, corners with three equivalent Ca(1)O4 tetrahedra, corners with three equivalent Zn(1)O4 tetrahedra, and corners with four equivalent Zn(3)O4 tetrahedra. In the third Zn site, Zn(3) is bonded to one O(2), one O(4), and two equivalent O(1) atoms to form ZnO4 tetrahedra that share corners with two equivalent Zn(3)O4 tetrahedra, corners with three equivalent Ca(1)O4 tetrahedra, corners with three equivalent Zn(1)O4 tetrahedra, and corners with four equivalent Zn(2)O4 tetrahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Zn(2), and two equivalent Zn(3) atoms to form OCaZn3 tetrahedra that share corners with two equivalent O(1)CaZn3 tetrahedra, corners with three equivalent O(3)Ca2Zn2 tetrahedra, corners with three equivalent O(4)CaZn3 tetrahedra, and corners with four equivalent O(2)Zn4 tetrahedra. In the second O site, O(2) is bonded to one Zn(1), one Zn(3), and two equivalent Zn(2) atoms to form OZn4 tetrahedra that share corners with two equivalent O(2)Zn4 tetrahedra, corners with three equivalent O(3)Ca2Zn2 tetrahedra, corners with three equivalent O(4)CaZn3 tetrahedra, and corners with four equivalent O(1)CaZn3 tetrahedra. In the third O site, O(3) is bonded to two equivalent Ca(1), one Zn(1), and one Zn(2) atom to form OCa2Zn2 tetrahedra that share corners with two equivalent O(3)Ca2Zn2 tetrahedra, corners with three equivalent O(1)CaZn3 tetrahedra, corners with three equivalent O(2)Zn4 tetrahedra, and corners with four equivalent O(4)CaZn3 tetrahedra. In the fourth O site, O(4) is bonded to one Ca(1), one Zn(3), and two equivalent Zn(1) atoms to form OCaZn3 tetrahedra that share corners with two equivalent O(4)CaZn3 tetrahedra, corners with three equivalent O(1)CaZn3 tetrahedra, corners with three equivalent O(2)Zn4 tetrahedra, and corners with four equivalent O(3)Ca2Zn2 tetrahedra. is represented by the CIF card [CIF]
data_CaZn3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.422
_cell_length_b   6.419
_cell_length_c   5.898
_cell_angle_alpha   62.561
_cell_angle_beta   90.004
_cell_angle_gamma   74.541
_symmetry_Int_Tables_number   1
_cell_volume   109.656
_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  0.749  0.503  0.418  1.0
  Zn  Zn1  1  0.248  0.504  0.912  1.0
  Zn  Zn2  1  0.998  0.004  0.335  1.0
  Zn  Zn3  1  0.505  0.989  0.835  1.0
  O  O4  1  0.953  0.093  0.625  1.0
  O  O5  1  0.442  0.117  0.106  1.0
  O  O6  1  0.180  0.640  0.535  1.0
  O  O7  1  0.691  0.619  0.001  1.0
[/CIF]
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The material described by CaZn3O4 is Enargite-like structured and crystallizes in the monoclinic Cm space group. Ca(1) is bonded to one O(1), one O(4), and two equivalent O(3) atoms to form CaO4 tetrahedra that share corners with two equivalent Ca(1)O4 tetrahedra, corners with three equivalent Zn(2)O4 tetrahedra, corners with three equivalent Zn(3)O4 tetrahedra, and corners with four equivalent Zn(1)O4 tetrahedra. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(2), one O(3), and two equivalent O(4) atoms to form ZnO4 tetrahedra that share corners with two equivalent Zn(1)O4 tetrahedra, corners with three equivalent Zn(2)O4 tetrahedra, corners with three equivalent Zn(3)O4 tetrahedra, and corners with four equivalent Ca(1)O4 tetrahedra. In the second Zn site, Zn(2) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form ZnO4 tetrahedra that share corners with two equivalent Zn(2)O4 tetrahedra, corners with three equivalent Ca(1)O4 tetrahedra, corners with three equivalent Zn(1)O4 tetrahedra, and corners with four equivalent Zn(3)O4 tetrahedra. In the third Zn site, Zn(3) is bonded to one O(2), one O(4), and two equivalent O(1) atoms to form ZnO4 tetrahedra that share corners with two equivalent Zn(3)O4 tetrahedra, corners with three equivalent Ca(1)O4 tetrahedra, corners with three equivalent Zn(1)O4 tetrahedra, and corners with four equivalent Zn(2)O4 tetrahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Zn(2), and two equivalent Zn(3) atoms to form OCaZn3 tetrahedra that share corners with two equivalent O(1)CaZn3 tetrahedra, corners with three equivalent O(3)Ca2Zn2 tetrahedra, corners with three equivalent O(4)CaZn3 tetrahedra, and corners with four equivalent O(2)Zn4 tetrahedra. In the second O site, O(2) is bonded to one Zn(1), one Zn(3), and two equivalent Zn(2) atoms to form OZn4 tetrahedra that share corners with two equivalent O(2)Zn4 tetrahedra, corners with three equivalent O(3)Ca2Zn2 tetrahedra, corners with three equivalent O(4)CaZn3 tetrahedra, and corners with four equivalent O(1)CaZn3 tetrahedra. In the third O site, O(3) is bonded to two equivalent Ca(1), one Zn(1), and one Zn(2) atom to form OCa2Zn2 tetrahedra that share corners with two equivalent O(3)Ca2Zn2 tetrahedra, corners with three equivalent O(1)CaZn3 tetrahedra, corners with three equivalent O(2)Zn4 tetrahedra, and corners with four equivalent O(4)CaZn3 tetrahedra. In the fourth O site, O(4) is bonded to one Ca(1), one Zn(3), and two equivalent Zn(1) atoms to form OCaZn3 tetrahedra that share corners with two equivalent O(4)CaZn3 tetrahedra, corners with three equivalent O(1)CaZn3 tetrahedra, corners with three equivalent O(2)Zn4 tetrahedra, and corners with four equivalent O(3)Ca2Zn2 tetrahedra. is represented by the CIF card [CIF]
data_CaZn3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.422
_cell_length_b   6.419
_cell_length_c   5.898
_cell_angle_alpha   62.561
_cell_angle_beta   90.004
_cell_angle_gamma   74.541
_symmetry_Int_Tables_number   1
_cell_volume   109.656
_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  0.749  0.503  0.418  1.0
  Zn  Zn1  1  0.248  0.504  0.912  1.0
  Zn  Zn2  1  0.998  0.004  0.335  1.0
  Zn  Zn3  1  0.505  0.989  0.835  1.0
  O  O4  1  0.953  0.093  0.625  1.0
  O  O5  1  0.442  0.117  0.106  1.0
  O  O6  1  0.180  0.640  0.535  1.0
  O  O7  1  0.691  0.619  0.001  1.0
[/CIF]
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