data_Co2NiSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.24
_cell_length_b   6.24
_cell_length_c   6.13
_cell_angle_alpha   117.93
_cell_angle_beta   117.93
_cell_angle_gamma   33.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2NiSe4
_chemical_formula_sum   'Co2 Ni1 Se4'
_cell_volume   114.5
_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  0.28  0.0  0.5  1.0
  Co  Co1  1  0.67  0.0  0.85  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.85  0.0  0.89  1.0
  Se  Se4  1  0.26  0.0  0.11  1.0
  Se  Se5  1  0.69  0.0  0.24  1.0
  Se  Se6  1  0.1  0.0  0.46  1.0

data_Co2NiSe4
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.58
_cell_length_b   6.13
_cell_length_c   6.24
_cell_angle_alpha   117.93
_cell_angle_beta   106.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2NiSe4
_chemical_formula_sum   'Co2 Ni1 Se4'
_cell_volume   114.5
_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  0.5  0.28  1.0
  Co  Co1  1  0.0  0.85  0.67  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.0  0.11  0.26  1.0
  Se  Se4  1  0.0  0.24  0.69  1.0
  Se  Se5  1  0.0  0.46  0.1  1.0
  Se  Se6  1  0.0  0.89  0.85  1.0

Co Co Ni Se Se Se Se
Co Co Ni Se Se Se Se 0 6 o o o 1 3 o o o 1 5 o o + 2 3 - o - 2 4 o o o 3 5 o o + 4 5 o o o 5 6 + o o 