data_Co2NiSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.92
_cell_length_b   3.33
_cell_length_c   5.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2NiSe
_chemical_formula_sum   'Co2 Ni1 Se1'
_cell_volume   50.25
_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  0.0  0.0  0.11  1.0
  Co  Co1  1  0.46  0.66  0.24  1.0
  Ni  Ni2  1  0.0  0.0  0.56  1.0
  Se  Se3  1  0.46  0.66  0.84  1.0

data_Co2NiSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   3.33
_cell_length_c   5.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2NiSe
_chemical_formula_sum   'Co2 Ni1 Se1'
_cell_volume   50.25
_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  0.0  0.0  0.11  1.0
  Co  Co1  1  0.46  0.66  0.24  1.0
  Ni  Ni2  1  0.0  0.0  0.56  1.0
  Se  Se3  1  0.46  0.66  0.84  1.0

Co Co Ni Se
Co Co Ni Se 0 3 - - - 0 3 o - - 0 1 - - o 0 1 o - o 0 2 o o o 0 2 o o - 1 3 o o - 1 2 + + o 1 2 o + o 2 3 - - o 2 3 o - o 
Co2NiSe crystallizes in the triclinic P1 space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 10-coordinate geometry to four equivalent Co(2), two equivalent Ni(1), and four equivalent Se(1) atoms. There are a spread of Co(1)-Co(2) bond distances ranging from 1.86-2.80 Å. There is one shorter (2.33 Å) and one longer (2.84 Å) Co(1)-Ni(1) bond length. There are a spread of Co(1)-Se(1) bond distances ranging from 2.24-3.06 Å. In the second Co site, Co(2) is bonded in a 1-coordinate geometry to four equivalent Co(1) and one Se(1) atom. The Co(2)-Se(1) bond length is 2.06 Å. Ni(1) is bonded in a 2-coordinate geometry to two equivalent Co(1) and two equivalent Se(1) atoms. There is one shorter (2.26 Å) and one longer (2.41 Å) Ni(1)-Se(1) bond length. Se(1) is bonded in a 5-coordinate geometry to one Co(2), four equivalent Co(1), and two equivalent Ni(1) atoms.