The structure described by Rb2WSe4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 9-coordinate geometry to two equivalent Se(3), three equivalent Se(2), and four equivalent Se(1) atoms. In the second Rb site, Rb(2) is bonded in a 8-coordinate geometry to two equivalent Se(2), two equivalent Se(3), and four equivalent Se(1) atoms. W(1) is bonded in a tetrahedral geometry to one Se(2), one Se(3), and two equivalent Se(1) atoms. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to two equivalent Rb(1), two equivalent Rb(2), and one W(1) atom. In the second Se site, Se(2) is bonded to two equivalent Rb(2), three equivalent Rb(1), and one W(1) atom to form distorted SeRb5W octahedra that share corners with four equivalent Se(2)Rb5W octahedra,  a cornercorner with one Se(3)Rb4W square pyramid, edges with two equivalent Se(2)Rb5W octahedra, and edges with five equivalent Se(3)Rb4W square pyramids. The corner-sharing octahedral tilt angles range from 21-69°. In the third Se site, Se(3) is bonded to two equivalent Rb(1), two equivalent Rb(2), and one W(1) atom to form distorted SeRb4W square pyramids that share  a cornercorner with one Se(2)Rb5W octahedra, corners with four equivalent Se(3)Rb4W square pyramids, and edges with five equivalent Se(2)Rb5W octahedra. The corner-sharing octahedral tilt angles are 18°. is represented by the CIF file [CIF]
data_Rb2WSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.338
_cell_length_b   10.173
_cell_length_c   12.983
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   969.141
_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
  Rb  Rb0  1  0.250  0.453  0.840  1.0
  Rb  Rb1  1  0.250  0.953  0.660  1.0
  Rb  Rb2  1  0.750  0.547  0.160  1.0
  Rb  Rb3  1  0.750  0.047  0.340  1.0
  Rb  Rb4  1  0.250  0.159  0.113  1.0
  Rb  Rb5  1  0.250  0.659  0.387  1.0
  Rb  Rb6  1  0.750  0.841  0.887  1.0
  Rb  Rb7  1  0.750  0.341  0.613  1.0
  W  W8  1  0.250  0.250  0.430  1.0
  W  W9  1  0.250  0.750  0.070  1.0
  W  W10  1  0.750  0.750  0.570  1.0
  W  W11  1  0.750  0.250  0.930  1.0
  Se  Se12  1  0.005  0.150  0.860  1.0
  Se  Se13  1  0.495  0.650  0.640  1.0
  Se  Se14  1  0.505  0.850  0.140  1.0
  Se  Se15  1  0.995  0.350  0.360  1.0
  Se  Se16  1  0.995  0.850  0.140  1.0
  Se  Se17  1  0.505  0.350  0.360  1.0
  Se  Se18  1  0.495  0.150  0.860  1.0
  Se  Se19  1  0.005  0.650  0.640  1.0
  Se  Se20  1  0.250  0.027  0.389  1.0
  Se  Se21  1  0.250  0.527  0.111  1.0
  Se  Se22  1  0.750  0.973  0.611  1.0
  Se  Se23  1  0.750  0.473  0.889  1.0
  Se  Se24  1  0.250  0.282  0.607  1.0
  Se  Se25  1  0.250  0.782  0.893  1.0
  Se  Se26  1  0.750  0.718  0.393  1.0
  Se  Se27  1  0.750  0.218  0.107  1.0
[/CIF]
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The structure described by Rb2WSe4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 9-coordinate geometry to two equivalent Se(3), three equivalent Se(2), and four equivalent Se(1) atoms. In the second Rb site, Rb(2) is bonded in a 8-coordinate geometry to two equivalent Se(2), two equivalent Se(3), and four equivalent Se(1) atoms. W(1) is bonded in a tetrahedral geometry to one Se(2), one Se(3), and two equivalent Se(1) atoms. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to two equivalent Rb(1), two equivalent Rb(2), and one W(1) atom. In the second Se site, Se(2) is bonded to two equivalent Rb(2), three equivalent Rb(1), and one W(1) atom to form distorted SeRb5W octahedra that share corners with four equivalent Se(2)Rb5W octahedra,  a cornercorner with one Se(3)Rb4W square pyramid, edges with two equivalent Se(2)Rb5W octahedra, and edges with five equivalent Se(3)Rb4W square pyramids. The corner-sharing octahedral tilt angles range from 21-69°. In the third Se site, Se(3) is bonded to two equivalent Rb(1), two equivalent Rb(2), and one W(1) atom to form distorted SeRb4W square pyramids that share  a cornercorner with one Se(2)Rb5W octahedra, corners with four equivalent Se(3)Rb4W square pyramids, and edges with five equivalent Se(2)Rb5W octahedra. The corner-sharing octahedral tilt angles are 18°. is represented by the CIF file [CIF]
data_Rb2WSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.338
_cell_length_b   10.173
_cell_length_c   12.983
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   969.141
_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
  Rb  Rb0  1  0.250  0.453  0.840  1.0
  Rb  Rb1  1  0.250  0.953  0.660  1.0
  Rb  Rb2  1  0.750  0.547  0.160  1.0
  Rb  Rb3  1  0.750  0.047  0.340  1.0
  Rb  Rb4  1  0.250  0.159  0.113  1.0
  Rb  Rb5  1  0.250  0.659  0.387  1.0
  Rb  Rb6  1  0.750  0.841  0.887  1.0
  Rb  Rb7  1  0.750  0.341  0.613  1.0
  W  W8  1  0.250  0.250  0.430  1.0
  W  W9  1  0.250  0.750  0.070  1.0
  W  W10  1  0.750  0.750  0.570  1.0
  W  W11  1  0.750  0.250  0.930  1.0
  Se  Se12  1  0.005  0.150  0.860  1.0
  Se  Se13  1  0.495  0.650  0.640  1.0
  Se  Se14  1  0.505  0.850  0.140  1.0
  Se  Se15  1  0.995  0.350  0.360  1.0
  Se  Se16  1  0.995  0.850  0.140  1.0
  Se  Se17  1  0.505  0.350  0.360  1.0
  Se  Se18  1  0.495  0.150  0.860  1.0
  Se  Se19  1  0.005  0.650  0.640  1.0
  Se  Se20  1  0.250  0.027  0.389  1.0
  Se  Se21  1  0.250  0.527  0.111  1.0
  Se  Se22  1  0.750  0.973  0.611  1.0
  Se  Se23  1  0.750  0.473  0.889  1.0
  Se  Se24  1  0.250  0.282  0.607  1.0
  Se  Se25  1  0.250  0.782  0.893  1.0
  Se  Se26  1  0.750  0.718  0.393  1.0
  Se  Se27  1  0.750  0.218  0.107  1.0
[/CIF]
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