data_ScNb2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.57
_cell_length_b   9.57
_cell_length_c   9.57
_cell_angle_alpha   17.96
_cell_angle_beta   17.96
_cell_angle_gamma   17.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScNb2Os
_chemical_formula_sum   'Sc1 Nb2 Os1'
_cell_volume   72.86
_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
  Nb  Nb0  1  0.0  0.0  0.4  1.0
  Nb  Nb1  1  0.0  0.0  0.85  1.0
  Os  Os2  1  0.0  0.0  0.12  1.0

data_ScNb2Os
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.18
_cell_length_b   2.99
_cell_length_c   9.57
_cell_angle_alpha   90.0
_cell_angle_beta   100.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScNb2Os
_chemical_formula_sum   'Sc2 Nb4 Os2'
_cell_volume   145.72
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Nb  Nb1  2  0.0  0.0  0.15  1.0
  Nb  Nb2  2  0.0  0.0  0.6  1.0
  Os  Os3  2  0.0  0.0  0.88  1.0

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