data_GaReAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   4.52
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaReAs2
_chemical_formula_sum   'Ga1 Re1 As2'
_cell_volume   65.51
_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  Ga2  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.6  0.6  0.6  1.0
  As  As0  1  0.2  0.2  0.2  1.0
  As  As1  1  0.8  0.8  0.8  1.0

data_GaReAs2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   11.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   GaReAs2
_chemical_formula_sum   'Ga3 Re3 As6'
_cell_volume   196.53
_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
  Re  Re1  3  0.0  0.0  0.4  1.0
  As  As2  3  0.0  0.0  0.2  1.0
  As  As3  3  0.0  0.0  0.8  1.0

Ga Re As As
Ga Re As As 0 3 - - - 0 1 - - o 0 1 - o - 0 1 o - - 0 2 o o o 0 2 o o - 0 2 - o o 0 2 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 2 3 - o - 2 3 o - - 
ReGaAs2 crystallizes in the trigonal R3m space group. Re(1) is bonded in a 10-coordinate geometry to three equivalent Ga(1), three equivalent As(1), and four equivalent As(2) atoms. All Re(1)-Ga(1) bond lengths are 2.72 Å. All Re(1)-As(1) bond lengths are 2.72 Å. There is one shorter (2.21 Å) and three longer (3.00 Å) Re(1)-As(2) bond lengths. Ga(1) is bonded in a distorted linear geometry to three equivalent Re(1), one As(1), and one As(2) atom. The Ga(1)-As(1) bond length is 2.21 Å. The Ga(1)-As(2) bond length is 2.22 Å. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 1-coordinate geometry to three equivalent Re(1) and one Ga(1) atom. In the second As site, As(2) is bonded in a linear geometry to four equivalent Re(1) and one Ga(1) atom.