The compound described by Be3ZnS4 is Enargite-like structured and crystallizes in the trigonal R3m space group. There are three inequivalent Be sites. In the first Be site, Be(1) is bonded to one S(2) and three equivalent S(1) atoms to form BeS4 tetrahedra that share corners with three equivalent Be(2)S4 tetrahedra, corners with three equivalent Zn(1)S4 tetrahedra, and corners with six equivalent Be(1)S4 tetrahedra. In the second Be site, Be(2) is bonded to one S(3) and three equivalent S(2) atoms to form corner-sharing BeS4 tetrahedra. In the third Be site, Be(3) is bonded to one S(4) and three equivalent S(3) atoms to form BeS4 tetrahedra that share corners with three equivalent Be(2)S4 tetrahedra, corners with three equivalent Zn(1)S4 tetrahedra, and corners with six equivalent Be(3)S4 tetrahedra. Zn(1) is bonded to one S(1) and three equivalent S(4) atoms to form ZnS4 tetrahedra that share corners with three equivalent Be(1)S4 tetrahedra, corners with three equivalent Be(3)S4 tetrahedra, and corners with six equivalent Zn(1)S4 tetrahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Be(1) and one Zn(1) atom to form SBe3Zn tetrahedra that share corners with three equivalent S(2)Be4 tetrahedra, corners with three equivalent S(4)BeZn3 tetrahedra, and corners with six equivalent S(1)Be3Zn tetrahedra. In the second S site, S(2) is bonded to one Be(1) and three equivalent Be(2) atoms to form SBe4 tetrahedra that share corners with three equivalent S(1)Be3Zn tetrahedra, corners with three equivalent S(3)Be4 tetrahedra, and corners with six equivalent S(2)Be4 tetrahedra. In the third S site, S(3) is bonded to one Be(2) and three equivalent Be(3) atoms to form SBe4 tetrahedra that share corners with three equivalent S(2)Be4 tetrahedra, corners with three equivalent S(4)BeZn3 tetrahedra, and corners with six equivalent S(3)Be4 tetrahedra. In the fourth S site, S(4) is bonded to one Be(3) and three equivalent Zn(1) atoms to form SBeZn3 tetrahedra that share corners with three equivalent S(1)Be3Zn tetrahedra, corners with three equivalent S(3)Be4 tetrahedra, and corners with six equivalent S(4)BeZn3 tetrahedra. is represented by the CIF file [CIF]
data_Be3ZnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.548
_cell_length_b   3.548
_cell_length_c   11.834
_cell_angle_alpha   90.000
_cell_angle_beta   81.379
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   127.036
_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
  Be  Be0  1  0.493  0.246  0.261  1.0
  Be  Be1  1  1.000  0.500  0.501  1.0
  Be  Be2  1  0.507  0.753  0.740  1.0
  Zn  Zn3  1  0.998  0.999  0.004  1.0
  S  S4  1  0.864  0.932  0.203  1.0
  S  S5  1  0.372  0.186  0.442  1.0
  S  S6  1  0.879  0.440  0.681  1.0
  S  S7  1  0.387  0.694  0.919  1.0
[/CIF]
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The compound described by Be3ZnS4 is Enargite-like structured and crystallizes in the trigonal R3m space group. There are three inequivalent Be sites. In the first Be site, Be(1) is bonded to one S(2) and three equivalent S(1) atoms to form BeS4 tetrahedra that share corners with three equivalent Be(2)S4 tetrahedra, corners with three equivalent Zn(1)S4 tetrahedra, and corners with six equivalent Be(1)S4 tetrahedra. In the second Be site, Be(2) is bonded to one S(3) and three equivalent S(2) atoms to form corner-sharing BeS4 tetrahedra. In the third Be site, Be(3) is bonded to one S(4) and three equivalent S(3) atoms to form BeS4 tetrahedra that share corners with three equivalent Be(2)S4 tetrahedra, corners with three equivalent Zn(1)S4 tetrahedra, and corners with six equivalent Be(3)S4 tetrahedra. Zn(1) is bonded to one S(1) and three equivalent S(4) atoms to form ZnS4 tetrahedra that share corners with three equivalent Be(1)S4 tetrahedra, corners with three equivalent Be(3)S4 tetrahedra, and corners with six equivalent Zn(1)S4 tetrahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Be(1) and one Zn(1) atom to form SBe3Zn tetrahedra that share corners with three equivalent S(2)Be4 tetrahedra, corners with three equivalent S(4)BeZn3 tetrahedra, and corners with six equivalent S(1)Be3Zn tetrahedra. In the second S site, S(2) is bonded to one Be(1) and three equivalent Be(2) atoms to form SBe4 tetrahedra that share corners with three equivalent S(1)Be3Zn tetrahedra, corners with three equivalent S(3)Be4 tetrahedra, and corners with six equivalent S(2)Be4 tetrahedra. In the third S site, S(3) is bonded to one Be(2) and three equivalent Be(3) atoms to form SBe4 tetrahedra that share corners with three equivalent S(2)Be4 tetrahedra, corners with three equivalent S(4)BeZn3 tetrahedra, and corners with six equivalent S(3)Be4 tetrahedra. In the fourth S site, S(4) is bonded to one Be(3) and three equivalent Zn(1) atoms to form SBeZn3 tetrahedra that share corners with three equivalent S(1)Be3Zn tetrahedra, corners with three equivalent S(3)Be4 tetrahedra, and corners with six equivalent S(4)BeZn3 tetrahedra. is represented by the CIF file [CIF]
data_Be3ZnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.548
_cell_length_b   3.548
_cell_length_c   11.834
_cell_angle_alpha   90.000
_cell_angle_beta   81.379
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   127.036
_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
  Be  Be0  1  0.493  0.246  0.261  1.0
  Be  Be1  1  1.000  0.500  0.501  1.0
  Be  Be2  1  0.507  0.753  0.740  1.0
  Zn  Zn3  1  0.998  0.999  0.004  1.0
  S  S4  1  0.864  0.932  0.203  1.0
  S  S5  1  0.372  0.186  0.442  1.0
  S  S6  1  0.879  0.440  0.681  1.0
  S  S7  1  0.387  0.694  0.919  1.0
[/CIF]
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