data_Ga2TeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   5.1
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ga2TeSe
_chemical_formula_sum   'Ga2 Te1 Se1'
_cell_volume   93.77
_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
  Ga  Ga0  1  0.0  0.0  0.0  1.0
  Ga  Ga1  1  0.41  0.41  0.41  1.0
  Te  Te3  1  0.8  0.8  0.8  1.0
  Se  Se2  1  0.61  0.61  0.61  1.0

data_Ga2TeSe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   12.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ga2TeSe
_chemical_formula_sum   'Ga6 Te3 Se3'
_cell_volume   281.3
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Ga  Ga0  3  0.0  0.0  -0.0  1.0
  Ga  Ga1  3  0.0  0.0  0.59  1.0
  Te  Te2  3  0.0  0.0  0.2  1.0
  Se  Se3  3  0.0  0.0  0.39  1.0

Ga Ga Te Se
Ga Ga Te Se 0 2 - - - 0 2 - - o 0 2 o - - 0 2 - o - 0 3 - - o 0 3 - o - 0 3 o - - 0 1 - o o 0 1 o - o 0 1 o o - 1 3 o - o 1 3 - o o 1 3 o o - 1 3 o o o 1 2 - o o 1 2 o - o 1 2 o o - 2 3 o o o 
Ga2TeSe crystallizes in the trigonal R3m space group. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 4-coordinate geometry to one Te(1) and three equivalent Se(1) atoms. The Ga(1)-Te(1) bond length is 2.46 Å. All Ga(1)-Se(1) bond lengths are 3.04 Å. In the second Ga site, Ga(2) is bonded in a distorted single-bond geometry to three equivalent Te(1) and one Se(1) atom. All Ga(2)-Te(1) bond lengths are 3.04 Å. The Ga(2)-Se(1) bond length is 2.46 Å. Te(1) is bonded in a 5-coordinate geometry to one Ga(1), three equivalent Ga(2), and one Se(1) atom. The Te(1)-Se(1) bond length is 2.46 Å. Se(1) is bonded in a distorted linear geometry to one Ga(2), three equivalent Ga(1), and one Te(1) atom.