The crystal structure described by MoSb2Se crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 6-coordinate geometry to one Sb(3), two equivalent Sb(4), one Se(2), and two equivalent Se(1) atoms. In the second Mo site, Mo(2) is bonded in a 6-coordinate geometry to one Sb(4), two equivalent Sb(3), one Se(1), and two equivalent Se(2) atoms. There are four inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a distorted T-shaped geometry to one Sb(3) and two equivalent Sb(2) atoms. In the second Sb site, Sb(2) is bonded in a distorted T-shaped geometry to one Sb(4) and two equivalent Sb(1) atoms. In the third Sb site, Sb(3) is bonded in a 4-coordinate geometry to one Mo(1), two equivalent Mo(2), and one Sb(1) atom. In the fourth Sb site, Sb(4) is bonded in a 4-coordinate geometry to one Mo(2), two equivalent Mo(1), and one Sb(2) atom. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted T-shaped geometry to one Mo(2) and two equivalent Mo(1) atoms. In the second Se site, Se(2) is bonded in a distorted T-shaped geometry to one Mo(1) and two equivalent Mo(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sb2MoSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.620
_cell_length_b   6.618
_cell_length_c   18.593
_cell_angle_alpha   86.114
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   812.689
_cell_formula_units_Z   8
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
  Sb  Sb0  1  0.406  0.198  0.275  1.0
  Sb  Sb1  1  0.906  0.802  0.225  1.0
  Sb  Sb2  1  0.594  0.802  0.725  1.0
  Sb  Sb3  1  0.094  0.198  0.775  1.0
  Sb  Sb4  1  0.845  0.199  0.275  1.0
  Sb  Sb5  1  0.345  0.801  0.225  1.0
  Sb  Sb6  1  0.155  0.801  0.725  1.0
  Sb  Sb7  1  0.655  0.199  0.775  1.0
  Sb  Sb8  1  0.376  0.074  0.427  1.0
  Sb  Sb9  1  0.876  0.926  0.073  1.0
  Sb  Sb10  1  0.624  0.926  0.573  1.0
  Sb  Sb11  1  0.124  0.074  0.927  1.0
  Sb  Sb12  1  0.875  0.075  0.426  1.0
  Sb  Sb13  1  0.375  0.925  0.074  1.0
  Sb  Sb14  1  0.125  0.925  0.574  1.0
  Sb  Sb15  1  0.625  0.075  0.926  1.0
  Mo  Mo16  1  0.876  0.672  0.495  1.0
  Mo  Mo17  1  0.376  0.328  0.005  1.0
  Mo  Mo18  1  0.124  0.328  0.505  1.0
  Mo  Mo19  1  0.624  0.672  0.995  1.0
  Mo  Mo20  1  0.626  0.328  0.505  1.0
  Mo  Mo21  1  0.126  0.672  0.995  1.0
  Mo  Mo22  1  0.374  0.672  0.495  1.0
  Mo  Mo23  1  0.874  0.328  0.005  1.0
  Se  Se24  1  0.875  0.411  0.599  1.0
  Se  Se25  1  0.375  0.589  0.901  1.0
  Se  Se26  1  0.125  0.589  0.401  1.0
  Se  Se27  1  0.625  0.411  0.099  1.0
  Se  Se28  1  0.625  0.589  0.401  1.0
  Se  Se29  1  0.125  0.411  0.099  1.0
  Se  Se30  1  0.375  0.411  0.599  1.0
  Se  Se31  1  0.875  0.589  0.901  1.0
[/CIF]
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The crystal structure described by MoSb2Se crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 6-coordinate geometry to one Sb(3), two equivalent Sb(4), one Se(2), and two equivalent Se(1) atoms. In the second Mo site, Mo(2) is bonded in a 6-coordinate geometry to one Sb(4), two equivalent Sb(3), one Se(1), and two equivalent Se(2) atoms. There are four inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a distorted T-shaped geometry to one Sb(3) and two equivalent Sb(2) atoms. In the second Sb site, Sb(2) is bonded in a distorted T-shaped geometry to one Sb(4) and two equivalent Sb(1) atoms. In the third Sb site, Sb(3) is bonded in a 4-coordinate geometry to one Mo(1), two equivalent Mo(2), and one Sb(1) atom. In the fourth Sb site, Sb(4) is bonded in a 4-coordinate geometry to one Mo(2), two equivalent Mo(1), and one Sb(2) atom. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted T-shaped geometry to one Mo(2) and two equivalent Mo(1) atoms. In the second Se site, Se(2) is bonded in a distorted T-shaped geometry to one Mo(1) and two equivalent Mo(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sb2MoSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.620
_cell_length_b   6.618
_cell_length_c   18.593
_cell_angle_alpha   86.114
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   812.689
_cell_formula_units_Z   8
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
  Sb  Sb0  1  0.406  0.198  0.275  1.0
  Sb  Sb1  1  0.906  0.802  0.225  1.0
  Sb  Sb2  1  0.594  0.802  0.725  1.0
  Sb  Sb3  1  0.094  0.198  0.775  1.0
  Sb  Sb4  1  0.845  0.199  0.275  1.0
  Sb  Sb5  1  0.345  0.801  0.225  1.0
  Sb  Sb6  1  0.155  0.801  0.725  1.0
  Sb  Sb7  1  0.655  0.199  0.775  1.0
  Sb  Sb8  1  0.376  0.074  0.427  1.0
  Sb  Sb9  1  0.876  0.926  0.073  1.0
  Sb  Sb10  1  0.624  0.926  0.573  1.0
  Sb  Sb11  1  0.124  0.074  0.927  1.0
  Sb  Sb12  1  0.875  0.075  0.426  1.0
  Sb  Sb13  1  0.375  0.925  0.074  1.0
  Sb  Sb14  1  0.125  0.925  0.574  1.0
  Sb  Sb15  1  0.625  0.075  0.926  1.0
  Mo  Mo16  1  0.876  0.672  0.495  1.0
  Mo  Mo17  1  0.376  0.328  0.005  1.0
  Mo  Mo18  1  0.124  0.328  0.505  1.0
  Mo  Mo19  1  0.624  0.672  0.995  1.0
  Mo  Mo20  1  0.626  0.328  0.505  1.0
  Mo  Mo21  1  0.126  0.672  0.995  1.0
  Mo  Mo22  1  0.374  0.672  0.495  1.0
  Mo  Mo23  1  0.874  0.328  0.005  1.0
  Se  Se24  1  0.875  0.411  0.599  1.0
  Se  Se25  1  0.375  0.589  0.901  1.0
  Se  Se26  1  0.125  0.589  0.401  1.0
  Se  Se27  1  0.625  0.411  0.099  1.0
  Se  Se28  1  0.625  0.589  0.401  1.0
  Se  Se29  1  0.125  0.411  0.099  1.0
  Se  Se30  1  0.375  0.411  0.599  1.0
  Se  Se31  1  0.875  0.589  0.901  1.0
[/CIF]
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