data_Co2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   4.88
_cell_angle_alpha   120.06
_cell_angle_beta   120.06
_cell_angle_gamma   89.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2Se
_chemical_formula_sum   'Co4 Se2'
_cell_volume   81.97
_cell_formula_units_Z   2
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  0.87  0.57  0.0  1.0
  Co  Co1  1  0.57  0.87  0.45  1.0
  Co  Co2  1  0.3  0.87  0.0  1.0
  Co  Co3  1  0.13  0.57  0.45  1.0
  Se  Se4  1  0.0  0.0  0.18  1.0
  Se  Se5  1  0.0  0.0  0.73  1.0

data_Co2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   4.88
_cell_angle_alpha   119.97
_cell_angle_beta   119.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2Se
_chemical_formula_sum   'Co4 Se2'
_cell_volume   81.97
_cell_formula_units_Z   2
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  0.13  0.13  0.83  1.0
  Co  Co1  1  0.13  0.59  0.02  1.0
  Co  Co2  1  0.43  0.43  0.56  1.0
  Co  Co3  1  0.43  0.88  0.75  1.0
  Se  Se4  1  0.0  0.18  0.18  1.0
  Se  Se5  1  0.0  0.73  0.73  1.0

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