data_CoNi2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.81
_cell_length_b   3.83
_cell_length_c   4.85
_cell_angle_alpha   90.0
_cell_angle_beta   105.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoNi2Se
_chemical_formula_sum   'Co1 Ni2 Se1'
_cell_volume   50.49
_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  0.05  0.0  0.5  1.0
  Ni  Ni1  1  0.49  0.92  0.65  1.0
  Ni  Ni2  1  0.44  0.0  0.22  1.0
  Se  Se3  1  0.49  0.92  0.33  1.0

data_CoNi2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   3.83
_cell_length_c   4.85
_cell_angle_alpha   90.0
_cell_angle_beta   105.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoNi2Se
_chemical_formula_sum   'Co1 Ni2 Se1'
_cell_volume   50.49
_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  0.05  0.0  0.5  1.0
  Ni  Ni1  1  0.44  0.0  0.22  1.0
  Ni  Ni2  1  0.49  0.92  0.65  1.0
  Se  Se3  1  0.49  0.92  0.33  1.0

Co Ni Ni Se
Co Ni Ni Se 0 3 - - o 0 1 o - o 1 3 o o o 2 3 o - o 