The material described by Ta4Ga(Te3Se)2 crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 6-coordinate geometry to one Te(1), two equivalent Te(2), two equivalent Te(3), and one Se(1) atom. In the second Ta site, Ta(2) is bonded in a 6-coordinate geometry to one Te(2), one Te(3), two equivalent Te(1), and two equivalent Se(1) atoms. Ga(1) is bonded in a tetrahedral geometry to two equivalent Te(1) and two equivalent Te(2) atoms. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded to one Ta(1), two equivalent Ta(2), and one Ga(1) atom to form a mixture of edge and corner-sharing TeTa3Ga tetrahedra. In the second Te site, Te(2) is bonded to one Ta(2), two equivalent Ta(1), and one Ga(1) atom to form a mixture of edge and corner-sharing TeTa3Ga tetrahedra. In the third Te site, Te(3) is bonded in a 3-coordinate geometry to one Ta(2) and two equivalent Ta(1) atoms. Se(1) is bonded in a 3-coordinate geometry to one Ta(1) and two equivalent Ta(2) atoms. is represented by the CIF file [CIF]
data_Ta4Ga(Te3Se)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.855
_cell_length_b   7.855
_cell_length_c   7.855
_cell_angle_alpha   120.512
_cell_angle_beta   119.091
_cell_angle_gamma   90.348
_symmetry_Int_Tables_number   1
_cell_volume   343.697
_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  0.614  0.406  0.208  1.0
  Ta  Ta1  1  0.198  0.406  0.792  1.0
  Ta  Ta2  1  0.598  0.411  0.812  1.0
  Ta  Ta3  1  0.598  0.786  0.188  1.0
  Ga  Ga4  1  0.008  0.008  0.000  1.0
  Te  Te5  1  0.860  0.138  0.721  1.0
  Te  Te6  1  0.417  0.138  0.279  1.0
  Te  Te7  1  0.864  0.136  0.271  1.0
  Te  Te8  1  0.864  0.593  0.729  1.0
  Te  Te9  1  0.357  0.627  0.271  1.0
  Te  Te10  1  0.357  0.086  0.729  1.0
  Se  Se11  1  0.370  0.632  0.738  1.0
  Se  Se12  1  0.893  0.632  0.262  1.0
[/CIF]
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The material described by Ta4Ga(Te3Se)2 crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 6-coordinate geometry to one Te(1), two equivalent Te(2), two equivalent Te(3), and one Se(1) atom. In the second Ta site, Ta(2) is bonded in a 6-coordinate geometry to one Te(2), one Te(3), two equivalent Te(1), and two equivalent Se(1) atoms. Ga(1) is bonded in a tetrahedral geometry to two equivalent Te(1) and two equivalent Te(2) atoms. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded to one Ta(1), two equivalent Ta(2), and one Ga(1) atom to form a mixture of edge and corner-sharing TeTa3Ga tetrahedra. In the second Te site, Te(2) is bonded to one Ta(2), two equivalent Ta(1), and one Ga(1) atom to form a mixture of edge and corner-sharing TeTa3Ga tetrahedra. In the third Te site, Te(3) is bonded in a 3-coordinate geometry to one Ta(2) and two equivalent Ta(1) atoms. Se(1) is bonded in a 3-coordinate geometry to one Ta(1) and two equivalent Ta(2) atoms. is represented by the CIF file [CIF]
data_Ta4Ga(Te3Se)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.855
_cell_length_b   7.855
_cell_length_c   7.855
_cell_angle_alpha   120.512
_cell_angle_beta   119.091
_cell_angle_gamma   90.348
_symmetry_Int_Tables_number   1
_cell_volume   343.697
_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  0.614  0.406  0.208  1.0
  Ta  Ta1  1  0.198  0.406  0.792  1.0
  Ta  Ta2  1  0.598  0.411  0.812  1.0
  Ta  Ta3  1  0.598  0.786  0.188  1.0
  Ga  Ga4  1  0.008  0.008  0.000  1.0
  Te  Te5  1  0.860  0.138  0.721  1.0
  Te  Te6  1  0.417  0.138  0.279  1.0
  Te  Te7  1  0.864  0.136  0.271  1.0
  Te  Te8  1  0.864  0.593  0.729  1.0
  Te  Te9  1  0.357  0.627  0.271  1.0
  Te  Te10  1  0.357  0.086  0.729  1.0
  Se  Se11  1  0.370  0.632  0.738  1.0
  Se  Se12  1  0.893  0.632  0.262  1.0
[/CIF]
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