The material described by Ga(MoSe2)4 crystallizes in the monoclinic Cm space group. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 5-coordinate geometry to two equivalent Mo(3), one Ga(1), one Se(2), and one Se(5) atom. In the second Mo site, Mo(2) is bonded in a 7-coordinate geometry to one Ga(1), one Se(1), one Se(4), two equivalent Se(3), and two equivalent Se(6) atoms. In the third Mo site, Mo(3) is bonded in a 5-coordinate geometry to one Mo(1), one Ga(1), one Se(3), one Se(4), and one Se(6) atom. Ga(1) is bonded in a 7-coordinate geometry to one Mo(1), one Mo(2), two equivalent Mo(3), one Se(5), and two equivalent Se(3) atoms. There are six inequivalent Se sites. In the first Se site, Se(1) is bonded in a single-bond geometry to one Mo(2) atom. In the second Se site, Se(2) is bonded in a distorted single-bond geometry to one Mo(1) atom. In the third Se site, Se(3) is bonded in a 4-coordinate geometry to one Mo(2), one Mo(3), one Ga(1), and one Se(5) atom. In the fourth Se site, Se(4) is bonded in a trigonal non-coplanar geometry to one Mo(2) and two equivalent Mo(3) atoms. In the fifth Se site, Se(5) is bonded in a 2-coordinate geometry to one Mo(1), one Ga(1), and two equivalent Se(3) atoms. In the sixth Se site, Se(6) is bonded in a 1-coordinate geometry to one Mo(2) and one Mo(3) atom. is represented by the CIF card [CIF]
data_Ga(MoSe2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.794
_cell_length_b   6.683
_cell_length_c   8.902
_cell_angle_alpha   128.813
_cell_angle_beta   152.517
_cell_angle_gamma   45.048
_symmetry_Int_Tables_number   1
_cell_volume   306.877
_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  0.971  0.183  0.000  1.0
  Mo  Mo1  1  0.815  0.162  0.000  1.0
  Mo  Mo2  1  0.171  0.050  0.000  1.0
  Mo  Mo3  1  0.671  0.010  0.490  1.0
  Mo  Mo4  1  0.182  0.010  0.510  1.0
  Se  Se5  1  0.351  0.571  0.000  1.0
  Se  Se6  1  0.618  0.307  0.000  1.0
  Se  Se7  1  0.341  0.922  0.471  1.0
  Se  Se8  1  0.870  0.922  0.529  1.0
  Se  Se9  1  0.293  0.175  0.000  1.0
  Se  Se10  1  0.759  0.610  0.000  1.0
  Se  Se11  1  0.217  0.553  0.419  1.0
  Se  Se12  1  0.798  0.553  0.581  1.0
[/CIF]
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The material described by Ga(MoSe2)4 crystallizes in the monoclinic Cm space group. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 5-coordinate geometry to two equivalent Mo(3), one Ga(1), one Se(2), and one Se(5) atom. In the second Mo site, Mo(2) is bonded in a 7-coordinate geometry to one Ga(1), one Se(1), one Se(4), two equivalent Se(3), and two equivalent Se(6) atoms. In the third Mo site, Mo(3) is bonded in a 5-coordinate geometry to one Mo(1), one Ga(1), one Se(3), one Se(4), and one Se(6) atom. Ga(1) is bonded in a 7-coordinate geometry to one Mo(1), one Mo(2), two equivalent Mo(3), one Se(5), and two equivalent Se(3) atoms. There are six inequivalent Se sites. In the first Se site, Se(1) is bonded in a single-bond geometry to one Mo(2) atom. In the second Se site, Se(2) is bonded in a distorted single-bond geometry to one Mo(1) atom. In the third Se site, Se(3) is bonded in a 4-coordinate geometry to one Mo(2), one Mo(3), one Ga(1), and one Se(5) atom. In the fourth Se site, Se(4) is bonded in a trigonal non-coplanar geometry to one Mo(2) and two equivalent Mo(3) atoms. In the fifth Se site, Se(5) is bonded in a 2-coordinate geometry to one Mo(1), one Ga(1), and two equivalent Se(3) atoms. In the sixth Se site, Se(6) is bonded in a 1-coordinate geometry to one Mo(2) and one Mo(3) atom. is represented by the CIF card [CIF]
data_Ga(MoSe2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.794
_cell_length_b   6.683
_cell_length_c   8.902
_cell_angle_alpha   128.813
_cell_angle_beta   152.517
_cell_angle_gamma   45.048
_symmetry_Int_Tables_number   1
_cell_volume   306.877
_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  0.971  0.183  0.000  1.0
  Mo  Mo1  1  0.815  0.162  0.000  1.0
  Mo  Mo2  1  0.171  0.050  0.000  1.0
  Mo  Mo3  1  0.671  0.010  0.490  1.0
  Mo  Mo4  1  0.182  0.010  0.510  1.0
  Se  Se5  1  0.351  0.571  0.000  1.0
  Se  Se6  1  0.618  0.307  0.000  1.0
  Se  Se7  1  0.341  0.922  0.471  1.0
  Se  Se8  1  0.870  0.922  0.529  1.0
  Se  Se9  1  0.293  0.175  0.000  1.0
  Se  Se10  1  0.759  0.610  0.000  1.0
  Se  Se11  1  0.217  0.553  0.419  1.0
  Se  Se12  1  0.798  0.553  0.581  1.0
[/CIF]
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