data_Ni5Se3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   3.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni5Se3
_chemical_formula_sum   'Ni5 Se3'
_cell_volume   107.25
_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
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.63  0.16  0.0  1.0
  Ni  Ni2  1  0.63  0.84  0.0  1.0
  Ni  Ni3  1  0.79  0.0  0.91  1.0
  Ni  Ni4  1  0.74  0.0  0.91  1.0
  Se  Se5  1  0.26  0.0  0.0  1.0
  Se  Se6  1  0.26  0.33  0.91  1.0
  Se  Se7  1  0.26  0.67  0.91  1.0

data_Ni5Se3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.81
_cell_length_b   5.41
_cell_length_c   5.41
_cell_angle_alpha   105.79
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni5Se3
_chemical_formula_sum   'Ni5 Se3'
_cell_volume   107.25
_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
  Ni  Ni0  1  -0.0  0.63  0.16  1.0
  Ni  Ni1  1  -0.0  0.63  0.84  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.91  0.74  0.0  1.0
  Ni  Ni4  1  0.91  0.79  0.0  1.0
  Se  Se5  1  -0.0  0.26  0.0  1.0
  Se  Se6  1  0.91  0.26  0.33  1.0
  Se  Se7  1  0.91  0.26  0.67  1.0

Ni Ni Ni Ni Ni Se Se Se
Ni Ni Ni Ni Ni Se Se Se 0 4 - o - 0 3 - o - 0 5 o o o 0 6 o o - 1 4 o o - 1 3 o o - 2 4 o + - 2 3 o + - 2 7 o o - 3 4 o o o 5 6 o o - 5 7 o - - 6 7 o o o 