The crystal structure described by GaTa4Se8 crystallizes in the cubic F-43m space group. Ta(1) is bonded in a 6-coordinate geometry to three equivalent Se(1) and three equivalent Se(2) atoms. Ga(1) is bonded in a tetrahedral geometry to four equivalent Se(2) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 3-coordinate geometry to three equivalent Ta(1) atoms. In the second Se site, Se(2) is bonded to three equivalent Ta(1) and one Ga(1) atom to form a mixture of edge and corner-sharing SeTa3Ga tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ta4GaSe8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.389
_cell_length_b   7.389
_cell_length_c   7.389
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   285.242
_cell_formula_units_Z   1
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
  Ta  Ta0  1  0.398  0.398  0.806  1.0
  Ta  Ta1  1  0.398  0.806  0.398  1.0
  Ta  Ta2  1  0.806  0.398  0.398  1.0
  Ta  Ta3  1  0.398  0.398  0.398  1.0
  Ga  Ga4  1  0.000  0.000  1.000  1.0
  Se  Se5  1  0.635  0.635  0.095  1.0
  Se  Se6  1  0.635  0.095  0.635  1.0
  Se  Se7  1  0.095  0.635  0.635  1.0
  Se  Se8  1  0.635  0.635  0.635  1.0
  Se  Se9  1  0.135  0.135  0.596  1.0
  Se  Se10  1  0.135  0.596  0.135  1.0
  Se  Se11  1  0.596  0.135  0.135  1.0
  Se  Se12  1  0.135  0.135  0.135  1.0
[/CIF]
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The crystal structure described by GaTa4Se8 crystallizes in the cubic F-43m space group. Ta(1) is bonded in a 6-coordinate geometry to three equivalent Se(1) and three equivalent Se(2) atoms. Ga(1) is bonded in a tetrahedral geometry to four equivalent Se(2) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 3-coordinate geometry to three equivalent Ta(1) atoms. In the second Se site, Se(2) is bonded to three equivalent Ta(1) and one Ga(1) atom to form a mixture of edge and corner-sharing SeTa3Ga tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ta4GaSe8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.389
_cell_length_b   7.389
_cell_length_c   7.389
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   285.242
_cell_formula_units_Z   1
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
  Ta  Ta0  1  0.398  0.398  0.806  1.0
  Ta  Ta1  1  0.398  0.806  0.398  1.0
  Ta  Ta2  1  0.806  0.398  0.398  1.0
  Ta  Ta3  1  0.398  0.398  0.398  1.0
  Ga  Ga4  1  0.000  0.000  1.000  1.0
  Se  Se5  1  0.635  0.635  0.095  1.0
  Se  Se6  1  0.635  0.095  0.635  1.0
  Se  Se7  1  0.095  0.635  0.635  1.0
  Se  Se8  1  0.635  0.635  0.635  1.0
  Se  Se9  1  0.135  0.135  0.596  1.0
  Se  Se10  1  0.135  0.596  0.135  1.0
  Se  Se11  1  0.596  0.135  0.135  1.0
  Se  Se12  1  0.135  0.135  0.135  1.0
[/CIF]
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