The material structure described by Cs2NiAs2 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to two equivalent Ni(1) and six equivalent As(1) atoms. In the second Cs site, Cs(2) is bonded in a 6-coordinate geometry to six equivalent As(1) atoms. Ni(1) is bonded in a 6-coordinate geometry to two equivalent Cs(1) and four equivalent As(1) atoms. As(1) is bonded in a 9-coordinate geometry to three equivalent Cs(1), three equivalent Cs(2), two equivalent Ni(1), and one As(1) atom. is represented by the CIF card [CIF]
data_Cs2NiAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.183
_cell_length_b   8.183
_cell_length_c   6.124
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   127.641
_symmetry_Int_Tables_number   1
_cell_volume   324.688
_cell_formula_units_Z   2
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
  Cs  Cs0  1  0.792  0.208  0.250  1.0
  Cs  Cs1  1  0.208  0.792  0.750  1.0
  Cs  Cs2  1  0.406  0.594  0.250  1.0
  Cs  Cs3  1  0.594  0.406  0.750  1.0
  Ni  Ni4  1  0.000  0.000  0.000  1.0
  Ni  Ni5  1  0.000  0.000  0.500  1.0
  As  As6  1  0.922  0.743  0.250  1.0
  As  As7  1  0.078  0.257  0.750  1.0
  As  As8  1  0.257  0.078  0.250  1.0
  As  As9  1  0.743  0.922  0.750  1.0
[/CIF]
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The material structure described by Cs2NiAs2 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to two equivalent Ni(1) and six equivalent As(1) atoms. In the second Cs site, Cs(2) is bonded in a 6-coordinate geometry to six equivalent As(1) atoms. Ni(1) is bonded in a 6-coordinate geometry to two equivalent Cs(1) and four equivalent As(1) atoms. As(1) is bonded in a 9-coordinate geometry to three equivalent Cs(1), three equivalent Cs(2), two equivalent Ni(1), and one As(1) atom. is represented by the CIF card [CIF]
data_Cs2NiAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.183
_cell_length_b   8.183
_cell_length_c   6.124
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   127.641
_symmetry_Int_Tables_number   1
_cell_volume   324.688
_cell_formula_units_Z   2
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
  Cs  Cs0  1  0.792  0.208  0.250  1.0
  Cs  Cs1  1  0.208  0.792  0.750  1.0
  Cs  Cs2  1  0.406  0.594  0.250  1.0
  Cs  Cs3  1  0.594  0.406  0.750  1.0
  Ni  Ni4  1  0.000  0.000  0.000  1.0
  Ni  Ni5  1  0.000  0.000  0.500  1.0
  As  As6  1  0.922  0.743  0.250  1.0
  As  As7  1  0.078  0.257  0.750  1.0
  As  As8  1  0.257  0.078  0.250  1.0
  As  As9  1  0.743  0.922  0.750  1.0
[/CIF]
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