The compound described by Cs3FeSe3 crystallizes in the orthorhombic Cmce space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 5-coordinate geometry to two equivalent Se(2) and three equivalent Se(1) atoms. In the second Cs site, Cs(2) is bonded in a 6-coordinate geometry to one Se(1) and five equivalent Se(2) atoms. Fe(1) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form edge-sharing FeSe4 tetrahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 7-coordinate geometry to two equivalent Cs(2), three equivalent Cs(1), and two equivalent Fe(1) atoms. In the second Se site, Se(2) is bonded in a 7-coordinate geometry to one Cs(1), five equivalent Cs(2), and one Fe(1) atom. is represented by the CIF card [CIF]
data_Cs3FeSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.926
_cell_length_b   10.926
_cell_length_c   14.084
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   139.603
_symmetry_Int_Tables_number   1
_cell_volume   1089.584
_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  0.864  0.864  0.680  1.0
  Cs  Cs1  1  0.136  0.136  0.320  1.0
  Cs  Cs2  1  0.636  0.636  0.180  1.0
  Cs  Cs3  1  0.364  0.364  0.820  1.0
  Cs  Cs4  1  0.178  0.529  0.125  1.0
  Cs  Cs5  1  0.471  0.822  0.875  1.0
  Cs  Cs6  1  0.971  0.322  0.625  1.0
  Cs  Cs7  1  0.678  0.029  0.375  1.0
  Cs  Cs8  1  0.822  0.471  0.875  1.0
  Cs  Cs9  1  0.529  0.178  0.125  1.0
  Cs  Cs10  1  0.029  0.678  0.375  1.0
  Cs  Cs11  1  0.322  0.971  0.625  1.0
  Fe  Fe12  1  0.920  0.080  0.000  1.0
  Fe  Fe13  1  0.420  0.580  0.500  1.0
  Fe  Fe14  1  0.080  0.920  0.000  1.0
  Fe  Fe15  1  0.580  0.420  0.500  1.0
  Se  Se16  1  0.289  0.289  0.566  1.0
  Se  Se17  1  0.711  0.711  0.434  1.0
  Se  Se18  1  0.211  0.211  0.066  1.0
  Se  Se19  1  0.789  0.789  0.934  1.0
  Se  Se20  1  0.717  0.009  0.118  1.0
  Se  Se21  1  0.991  0.283  0.882  1.0
  Se  Se22  1  0.491  0.783  0.618  1.0
  Se  Se23  1  0.217  0.509  0.382  1.0
  Se  Se24  1  0.283  0.991  0.882  1.0
  Se  Se25  1  0.009  0.717  0.118  1.0
  Se  Se26  1  0.509  0.217  0.382  1.0
  Se  Se27  1  0.783  0.491  0.618  1.0
[/CIF]
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The compound described by Cs3FeSe3 crystallizes in the orthorhombic Cmce space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 5-coordinate geometry to two equivalent Se(2) and three equivalent Se(1) atoms. In the second Cs site, Cs(2) is bonded in a 6-coordinate geometry to one Se(1) and five equivalent Se(2) atoms. Fe(1) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form edge-sharing FeSe4 tetrahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 7-coordinate geometry to two equivalent Cs(2), three equivalent Cs(1), and two equivalent Fe(1) atoms. In the second Se site, Se(2) is bonded in a 7-coordinate geometry to one Cs(1), five equivalent Cs(2), and one Fe(1) atom. is represented by the CIF card [CIF]
data_Cs3FeSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.926
_cell_length_b   10.926
_cell_length_c   14.084
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   139.603
_symmetry_Int_Tables_number   1
_cell_volume   1089.584
_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  0.864  0.864  0.680  1.0
  Cs  Cs1  1  0.136  0.136  0.320  1.0
  Cs  Cs2  1  0.636  0.636  0.180  1.0
  Cs  Cs3  1  0.364  0.364  0.820  1.0
  Cs  Cs4  1  0.178  0.529  0.125  1.0
  Cs  Cs5  1  0.471  0.822  0.875  1.0
  Cs  Cs6  1  0.971  0.322  0.625  1.0
  Cs  Cs7  1  0.678  0.029  0.375  1.0
  Cs  Cs8  1  0.822  0.471  0.875  1.0
  Cs  Cs9  1  0.529  0.178  0.125  1.0
  Cs  Cs10  1  0.029  0.678  0.375  1.0
  Cs  Cs11  1  0.322  0.971  0.625  1.0
  Fe  Fe12  1  0.920  0.080  0.000  1.0
  Fe  Fe13  1  0.420  0.580  0.500  1.0
  Fe  Fe14  1  0.080  0.920  0.000  1.0
  Fe  Fe15  1  0.580  0.420  0.500  1.0
  Se  Se16  1  0.289  0.289  0.566  1.0
  Se  Se17  1  0.711  0.711  0.434  1.0
  Se  Se18  1  0.211  0.211  0.066  1.0
  Se  Se19  1  0.789  0.789  0.934  1.0
  Se  Se20  1  0.717  0.009  0.118  1.0
  Se  Se21  1  0.991  0.283  0.882  1.0
  Se  Se22  1  0.491  0.783  0.618  1.0
  Se  Se23  1  0.217  0.509  0.382  1.0
  Se  Se24  1  0.283  0.991  0.882  1.0
  Se  Se25  1  0.009  0.717  0.118  1.0
  Se  Se26  1  0.509  0.217  0.382  1.0
  Se  Se27  1  0.783  0.491  0.618  1.0
[/CIF]
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