data_GaMoSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   3.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaMoSe2
_chemical_formula_sum   'Ga1 Mo1 Se2'
_cell_volume   73.46
_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
  Mo  Mo1  1  0.38  0.38  0.0  1.0
  Se  Se2  1  0.38  0.0  0.62  1.0
  Se  Se3  1  0.0  0.38  0.62  1.0

data_GaMoSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.74
_cell_length_b   6.74
_cell_length_c   3.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   GaMoSe2
_chemical_formula_sum   'Ga2 Mo2 Se4'
_cell_volume   146.92
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Mo  Mo1  2  0.38  0.0  0.0  1.0
  Se  Se2  4  0.19  0.19  0.62  1.0

Ga Mo Se Se
Ga Mo Se Se 0 3 o o - 0 3 o o o 0 2 o o - 0 2 o o o 0 1 o o o 1 3 o o - 1 3 o o o 1 2 o o - 1 2 o o o 2 3 o o o 
MoGaSe2 crystallizes in the monoclinic Cm space group. Mo(1) is bonded in a 7-coordinate geometry to one Ga(1) and six equivalent Se(1) atoms. The Mo(1)-Ga(1) bond length is 2.58 Å. There are a spread of Mo(1)-Se(1) bond distances ranging from 2.21-3.19 Å. Ga(1) is bonded in a 2-coordinate geometry to one Mo(1) and two equivalent Se(1) atoms. Both Ga(1)-Se(1) bond lengths are 2.21 Å. Se(1) is bonded in a 2-coordinate geometry to three equivalent Mo(1) and one Ga(1) atom.