data_ScNiOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   4.65
_cell_angle_alpha   129.65
_cell_angle_beta   129.65
_cell_angle_gamma   73.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScNiOs2
_chemical_formula_sum   'Sc1 Ni1 Os2'
_cell_volume   58.23
_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  Sc3  1  0.0  0.0  0.0  1.0
  Ni  Ni0  1  0.98  0.0  0.86  1.0
  Os  Os1  1  0.0  0.0  0.72  1.0
  Os  Os2  1  0.0  0.98  0.86  1.0

data_ScNiOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.96
_cell_length_b   3.96
_cell_length_c   4.65
_cell_angle_alpha   115.18
_cell_angle_beta   115.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScNiOs2
_chemical_formula_sum   'Sc1 Ni1 Os2'
_cell_volume   58.23
_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  0.86  0.88  0.88  1.0
  Os  Os2  1  0.72  0.72  0.72  1.0
  Os  Os3  1  0.88  0.86  0.88  1.0

Sc Ni Os Os
Sc Ni Os Os 0 1 - o - 0 3 o - - 1 3 + - o 1 2 + o o 2 3 o - o 