data_Co2MoSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.81
_cell_length_b   2.81
_cell_length_c   6.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2MoSe
_chemical_formula_sum   'Co2 Mo1 Se1'
_cell_volume   53.38
_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
  Co  Co0  1  0.41  0.41  0.62  1.0
  Co  Co1  1  0.41  0.41  0.14  1.0
  Mo  Mo2  1  0.0  0.0  0.38  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_Co2MoSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.97
_cell_length_b   3.97
_cell_length_c   6.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Co2MoSe
_chemical_formula_sum   'Co4 Mo2 Se2'
_cell_volume   106.77
_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
  Co  Co0  2  0.41  0.0  0.14  1.0
  Co  Co1  2  0.41  0.0  0.62  1.0
  Mo  Mo2  2  0.0  0.0  0.38  1.0
  Se  Se3  2  0.0  0.0  0.0  1.0

Co Co Mo Se
MoCo2Se crystallizes in the monoclinic Cm space group. Mo(1) is bonded in a 13-coordinate geometry to four equivalent Mo(1), four equivalent Co(1), four equivalent Co(2), and one Se(1) atom. All Mo(1)-Mo(1) bond lengths are 2.81 Å. There are a spread of Mo(1)-Co(1) bond distances ranging from 2.29-2.87 Å. There are a spread of Mo(1)-Co(2) bond distances ranging from 2.29-2.87 Å. The Mo(1)-Se(1) bond length is 2.56 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 11-coordinate geometry to four equivalent Mo(1), four equivalent Co(1), and three equivalent Se(1) atoms. All Co(1)-Co(1) bond lengths are 2.81 Å. There is one shorter (3.03 Å) and two longer (3.27 Å) Co(1)-Se(1) bond lengths. In the second Co site, Co(2) is bonded in a 1-coordinate geometry to four equivalent Mo(1) and three equivalent Se(1) atoms. There is one shorter (1.86 Å) and two longer (2.23 Å) Co(2)-Se(1) bond lengths. Se(1) is bonded in a 3-coordinate geometry to one Mo(1), three equivalent Co(1), and three equivalent Co(2) atoms.