data_ScNi5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.74
_cell_length_b   5.74
_cell_length_c   3.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   142.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScNi5
_chemical_formula_sum   'Sc1 Ni5'
_cell_volume   72.5
_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
  Sc  Sc5  1  0.0  0.0  0.0  1.0
  Ni  Ni0  1  0.83  0.46  0.82  1.0
  Ni  Ni1  1  0.83  0.13  0.0  1.0
  Ni  Ni2  1  0.83  0.0  0.82  1.0
  Ni  Ni3  1  0.83  0.87  0.0  1.0
  Ni  Ni4  1  0.83  0.54  0.82  1.0

data_ScNi5
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.64
_cell_length_b   3.66
_cell_length_c   5.74
_cell_angle_alpha   108.57
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScNi5
_chemical_formula_sum   'Sc1 Ni5'
_cell_volume   72.5
_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
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  -0.0  0.13  0.96  1.0
  Ni  Ni2  1  0.0  0.87  0.7  1.0
  Ni  Ni3  1  0.82  0.0  0.83  1.0
  Ni  Ni4  1  0.82  0.46  0.29  1.0
  Ni  Ni5  1  0.82  0.54  0.36  1.0

Sc Ni Ni Ni Ni Ni
Sc Ni Ni Ni Ni Ni 0 4 - - o 1 5 o o o 2 3 o o - 3 4 o - + 