The crystal structure described by Zn3As2 crystallizes in the tetragonal P4_2/nmc space group. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one As(1), one As(2), and two equivalent As(3) atoms to form a mixture of distorted edge and corner-sharing ZnAs4 tetrahedra. In the second Zn site, Zn(2) is bonded to one As(1), one As(2), and two equivalent As(3) atoms to form a mixture of distorted edge and corner-sharing ZnAs4 tetrahedra. In the third Zn site, Zn(3) is bonded to one As(1), one As(2), and two equivalent As(3) atoms to form a mixture of distorted edge and corner-sharing ZnAs4 tetrahedra. There are three inequivalent As sites. In the first As site, As(3) is bonded in a 6-coordinate geometry to two equivalent Zn(1), two equivalent Zn(2), and two equivalent Zn(3) atoms. In the second As site, As(1) is bonded in a 6-coordinate geometry to two equivalent Zn(1), two equivalent Zn(2), and two equivalent Zn(3) atoms. In the third As site, As(2) is bonded in a 6-coordinate geometry to two equivalent Zn(1), two equivalent Zn(2), and two equivalent Zn(3) atoms. is represented by the CIF card [CIF]
data_Zn3As2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.327
_cell_length_b   8.327
_cell_length_c   11.736
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   813.710
_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
  Zn  Zn0  1  0.250  0.972  0.860  1.0
  Zn  Zn1  1  0.528  0.250  0.360  1.0
  Zn  Zn2  1  0.972  0.250  0.360  1.0
  Zn  Zn3  1  0.750  0.028  0.140  1.0
  Zn  Zn4  1  0.750  0.472  0.140  1.0
  Zn  Zn5  1  0.250  0.528  0.860  1.0
  Zn  Zn6  1  0.472  0.750  0.640  1.0
  Zn  Zn7  1  0.028  0.750  0.640  1.0
  Zn  Zn8  1  0.250  0.030  0.136  1.0
  Zn  Zn9  1  0.470  0.250  0.636  1.0
  Zn  Zn10  1  0.030  0.250  0.636  1.0
  Zn  Zn11  1  0.750  0.970  0.864  1.0
  Zn  Zn12  1  0.750  0.530  0.864  1.0
  Zn  Zn13  1  0.250  0.470  0.136  1.0
  Zn  Zn14  1  0.530  0.750  0.364  1.0
  Zn  Zn15  1  0.970  0.750  0.364  1.0
  Zn  Zn16  1  0.250  0.997  0.396  1.0
  Zn  Zn17  1  0.503  0.250  0.896  1.0
  Zn  Zn18  1  0.997  0.250  0.896  1.0
  Zn  Zn19  1  0.750  0.003  0.604  1.0
  Zn  Zn20  1  0.750  0.497  0.604  1.0
  Zn  Zn21  1  0.250  0.503  0.396  1.0
  Zn  Zn22  1  0.497  0.750  0.104  1.0
  Zn  Zn23  1  0.003  0.750  0.104  1.0
  As  As24  1  0.250  0.750  0.997  1.0
  As  As25  1  0.750  0.250  0.497  1.0
  As  As26  1  0.750  0.250  0.003  1.0
  As  As27  1  0.250  0.750  0.503  1.0
  As  As28  1  0.250  0.250  0.996  1.0
  As  As29  1  0.250  0.250  0.496  1.0
  As  As30  1  0.750  0.750  0.004  1.0
  As  As31  1  0.750  0.750  0.504  1.0
  As  As32  1  0.502  0.002  0.750  1.0
  As  As33  1  0.498  0.502  0.250  1.0
  As  As34  1  0.002  0.998  0.250  1.0
  As  As35  1  0.998  0.498  0.750  1.0
  As  As36  1  0.498  0.998  0.250  1.0
  As  As37  1  0.502  0.498  0.750  1.0
  As  As38  1  0.998  0.002  0.750  1.0
  As  As39  1  0.002  0.502  0.250  1.0
[/CIF]
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The crystal structure described by Zn3As2 crystallizes in the tetragonal P4_2/nmc space group. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one As(1), one As(2), and two equivalent As(3) atoms to form a mixture of distorted edge and corner-sharing ZnAs4 tetrahedra. In the second Zn site, Zn(2) is bonded to one As(1), one As(2), and two equivalent As(3) atoms to form a mixture of distorted edge and corner-sharing ZnAs4 tetrahedra. In the third Zn site, Zn(3) is bonded to one As(1), one As(2), and two equivalent As(3) atoms to form a mixture of distorted edge and corner-sharing ZnAs4 tetrahedra. There are three inequivalent As sites. In the first As site, As(3) is bonded in a 6-coordinate geometry to two equivalent Zn(1), two equivalent Zn(2), and two equivalent Zn(3) atoms. In the second As site, As(1) is bonded in a 6-coordinate geometry to two equivalent Zn(1), two equivalent Zn(2), and two equivalent Zn(3) atoms. In the third As site, As(2) is bonded in a 6-coordinate geometry to two equivalent Zn(1), two equivalent Zn(2), and two equivalent Zn(3) atoms. is represented by the CIF card [CIF]
data_Zn3As2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.327
_cell_length_b   8.327
_cell_length_c   11.736
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   813.710
_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
  Zn  Zn0  1  0.250  0.972  0.860  1.0
  Zn  Zn1  1  0.528  0.250  0.360  1.0
  Zn  Zn2  1  0.972  0.250  0.360  1.0
  Zn  Zn3  1  0.750  0.028  0.140  1.0
  Zn  Zn4  1  0.750  0.472  0.140  1.0
  Zn  Zn5  1  0.250  0.528  0.860  1.0
  Zn  Zn6  1  0.472  0.750  0.640  1.0
  Zn  Zn7  1  0.028  0.750  0.640  1.0
  Zn  Zn8  1  0.250  0.030  0.136  1.0
  Zn  Zn9  1  0.470  0.250  0.636  1.0
  Zn  Zn10  1  0.030  0.250  0.636  1.0
  Zn  Zn11  1  0.750  0.970  0.864  1.0
  Zn  Zn12  1  0.750  0.530  0.864  1.0
  Zn  Zn13  1  0.250  0.470  0.136  1.0
  Zn  Zn14  1  0.530  0.750  0.364  1.0
  Zn  Zn15  1  0.970  0.750  0.364  1.0
  Zn  Zn16  1  0.250  0.997  0.396  1.0
  Zn  Zn17  1  0.503  0.250  0.896  1.0
  Zn  Zn18  1  0.997  0.250  0.896  1.0
  Zn  Zn19  1  0.750  0.003  0.604  1.0
  Zn  Zn20  1  0.750  0.497  0.604  1.0
  Zn  Zn21  1  0.250  0.503  0.396  1.0
  Zn  Zn22  1  0.497  0.750  0.104  1.0
  Zn  Zn23  1  0.003  0.750  0.104  1.0
  As  As24  1  0.250  0.750  0.997  1.0
  As  As25  1  0.750  0.250  0.497  1.0
  As  As26  1  0.750  0.250  0.003  1.0
  As  As27  1  0.250  0.750  0.503  1.0
  As  As28  1  0.250  0.250  0.996  1.0
  As  As29  1  0.250  0.250  0.496  1.0
  As  As30  1  0.750  0.750  0.004  1.0
  As  As31  1  0.750  0.750  0.504  1.0
  As  As32  1  0.502  0.002  0.750  1.0
  As  As33  1  0.498  0.502  0.250  1.0
  As  As34  1  0.002  0.998  0.250  1.0
  As  As35  1  0.998  0.498  0.750  1.0
  As  As36  1  0.498  0.998  0.250  1.0
  As  As37  1  0.502  0.498  0.750  1.0
  As  As38  1  0.998  0.002  0.750  1.0
  As  As39  1  0.002  0.502  0.250  1.0
[/CIF]
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