data_GaCo2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.65
_cell_length_b   5.65
_cell_length_c   5.65
_cell_angle_alpha   149.55
_cell_angle_beta   142.44
_cell_angle_gamma   49.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaCo2Se
_chemical_formula_sum   'Ga1 Co2 Se1'
_cell_volume   55.6
_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  0.52  1.0
  Co  Co0  1  0.0  0.0  0.94  1.0
  Co  Co1  1  0.48  0.0  0.14  1.0
  Se  Se3  1  0.0  0.82  0.98  1.0

data_GaCo2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   3.64
_cell_length_c   5.65
_cell_angle_alpha   108.78
_cell_angle_beta   105.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaCo2Se
_chemical_formula_sum   'Ga1 Co2 Se1'
_cell_volume   55.6
_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  0.52  0.52  1.0
  Co  Co1  1  0.0  0.14  0.65  1.0
  Co  Co2  1  0.0  0.94  0.94  1.0
  Se  Se3  1  0.18  0.16  0.16  1.0

Ga Co Co Se
Ga Co Co Se 0 2 - o o 0 2 o o + 1 3 o - o 1 2 o o + 
Co2GaSe crystallizes in the triclinic P1 space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a single-bond geometry to one Co(2), one Ga(1), and one Se(1) atom. The Co(1)-Co(2) bond length is 1.98 Å. The Co(1)-Ga(1) bond length is 2.37 Å. The Co(1)-Se(1) bond length is 1.21 Å. In the second Co site, Co(2) is bonded in a 3-coordinate geometry to one Co(1) and two equivalent Ga(1) atoms. There is one shorter (1.78 Å) and one longer (2.12 Å) Co(2)-Ga(1) bond length. Ga(1) is bonded in a 5-coordinate geometry to one Co(1), two equivalent Co(2), and two equivalent Se(1) atoms. There is one shorter (2.25 Å) and one longer (2.74 Å) Ga(1)-Se(1) bond length. Se(1) is bonded in a distorted single-bond geometry to one Co(1) and two equivalent Ga(1) atoms.