The structure described by Cs2MoSe4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 9-coordinate geometry to two equivalent Se(1), three equivalent Se(2), and four equivalent Se(3) atoms. In the second Cs site, Cs(2) is bonded in a 10-coordinate geometry to two equivalent Se(1), two equivalent Se(2), and six equivalent Se(3) atoms. Mo(1) is bonded in a tetrahedral geometry to one Se(1), one Se(2), and two equivalent Se(3) atoms. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Cs(1), two equivalent Cs(2), and one Mo(1) atom to form distorted SeCs4Mo square pyramids that share  a cornercorner with one Se(2)Cs5Mo octahedra, corners with four equivalent Se(1)Cs4Mo square pyramids, and edges with five equivalent Se(2)Cs5Mo octahedra. The corner-sharing octahedral tilt angles are 16°. In the second Se site, Se(2) is bonded to two equivalent Cs(2), three equivalent Cs(1), and one Mo(1) atom to form distorted SeCs5Mo octahedra that share corners with four equivalent Se(2)Cs5Mo octahedra,  a cornercorner with one Se(1)Cs4Mo square pyramid, edges with two equivalent Se(2)Cs5Mo octahedra, and edges with five equivalent Se(1)Cs4Mo square pyramids. The corner-sharing octahedral tilt angles range from 21-71°. In the third Se site, Se(3) is bonded in a 1-coordinate geometry to two equivalent Cs(1), three equivalent Cs(2), and one Mo(1) atom. is represented by the CIF card [CIF]
data_Cs2MoSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.545
_cell_length_b   10.525
_cell_length_c   13.292
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1055.578
_cell_formula_units_Z   4
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  0.750  0.457  0.662  1.0
  Cs  Cs1  1  0.250  0.043  0.162  1.0
  Cs  Cs2  1  0.750  0.957  0.838  1.0
  Cs  Cs3  1  0.250  0.543  0.338  1.0
  Cs  Cs4  1  0.750  0.162  0.392  1.0
  Cs  Cs5  1  0.250  0.338  0.892  1.0
  Cs  Cs6  1  0.750  0.662  0.108  1.0
  Cs  Cs7  1  0.250  0.838  0.608  1.0
  Mo  Mo8  1  0.750  0.253  0.076  1.0
  Mo  Mo9  1  0.250  0.247  0.576  1.0
  Mo  Mo10  1  0.750  0.753  0.424  1.0
  Mo  Mo11  1  0.250  0.747  0.924  1.0
  Se  Se12  1  0.750  0.287  0.904  1.0
  Se  Se13  1  0.250  0.213  0.404  1.0
  Se  Se14  1  0.750  0.787  0.596  1.0
  Se  Se15  1  0.250  0.713  0.096  1.0
  Se  Se16  1  0.750  0.536  0.389  1.0
  Se  Se17  1  0.250  0.964  0.889  1.0
  Se  Se18  1  0.750  0.036  0.111  1.0
  Se  Se19  1  0.250  0.464  0.611  1.0
  Se  Se20  1  0.001  0.153  0.645  1.0
  Se  Se21  1  0.999  0.347  0.145  1.0
  Se  Se22  1  0.499  0.653  0.855  1.0
  Se  Se23  1  0.501  0.847  0.355  1.0
  Se  Se24  1  0.999  0.847  0.355  1.0
  Se  Se25  1  0.001  0.653  0.855  1.0
  Se  Se26  1  0.501  0.347  0.145  1.0
  Se  Se27  1  0.499  0.153  0.645  1.0
[/CIF]
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The structure described by Cs2MoSe4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 9-coordinate geometry to two equivalent Se(1), three equivalent Se(2), and four equivalent Se(3) atoms. In the second Cs site, Cs(2) is bonded in a 10-coordinate geometry to two equivalent Se(1), two equivalent Se(2), and six equivalent Se(3) atoms. Mo(1) is bonded in a tetrahedral geometry to one Se(1), one Se(2), and two equivalent Se(3) atoms. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Cs(1), two equivalent Cs(2), and one Mo(1) atom to form distorted SeCs4Mo square pyramids that share  a cornercorner with one Se(2)Cs5Mo octahedra, corners with four equivalent Se(1)Cs4Mo square pyramids, and edges with five equivalent Se(2)Cs5Mo octahedra. The corner-sharing octahedral tilt angles are 16°. In the second Se site, Se(2) is bonded to two equivalent Cs(2), three equivalent Cs(1), and one Mo(1) atom to form distorted SeCs5Mo octahedra that share corners with four equivalent Se(2)Cs5Mo octahedra,  a cornercorner with one Se(1)Cs4Mo square pyramid, edges with two equivalent Se(2)Cs5Mo octahedra, and edges with five equivalent Se(1)Cs4Mo square pyramids. The corner-sharing octahedral tilt angles range from 21-71°. In the third Se site, Se(3) is bonded in a 1-coordinate geometry to two equivalent Cs(1), three equivalent Cs(2), and one Mo(1) atom. is represented by the CIF card [CIF]
data_Cs2MoSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.545
_cell_length_b   10.525
_cell_length_c   13.292
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1055.578
_cell_formula_units_Z   4
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  0.750  0.457  0.662  1.0
  Cs  Cs1  1  0.250  0.043  0.162  1.0
  Cs  Cs2  1  0.750  0.957  0.838  1.0
  Cs  Cs3  1  0.250  0.543  0.338  1.0
  Cs  Cs4  1  0.750  0.162  0.392  1.0
  Cs  Cs5  1  0.250  0.338  0.892  1.0
  Cs  Cs6  1  0.750  0.662  0.108  1.0
  Cs  Cs7  1  0.250  0.838  0.608  1.0
  Mo  Mo8  1  0.750  0.253  0.076  1.0
  Mo  Mo9  1  0.250  0.247  0.576  1.0
  Mo  Mo10  1  0.750  0.753  0.424  1.0
  Mo  Mo11  1  0.250  0.747  0.924  1.0
  Se  Se12  1  0.750  0.287  0.904  1.0
  Se  Se13  1  0.250  0.213  0.404  1.0
  Se  Se14  1  0.750  0.787  0.596  1.0
  Se  Se15  1  0.250  0.713  0.096  1.0
  Se  Se16  1  0.750  0.536  0.389  1.0
  Se  Se17  1  0.250  0.964  0.889  1.0
  Se  Se18  1  0.750  0.036  0.111  1.0
  Se  Se19  1  0.250  0.464  0.611  1.0
  Se  Se20  1  0.001  0.153  0.645  1.0
  Se  Se21  1  0.999  0.347  0.145  1.0
  Se  Se22  1  0.499  0.653  0.855  1.0
  Se  Se23  1  0.501  0.847  0.355  1.0
  Se  Se24  1  0.999  0.847  0.355  1.0
  Se  Se25  1  0.001  0.653  0.855  1.0
  Se  Se26  1  0.501  0.347  0.145  1.0
  Se  Se27  1  0.499  0.153  0.645  1.0
[/CIF]
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