data_Sc2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.25
_cell_length_b   14.25
_cell_length_c   14.25
_cell_angle_alpha   163.92
_cell_angle_beta   163.92
_cell_angle_gamma   22.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2Os
_chemical_formula_sum   'Sc8 Os4'
_cell_volume   222.06
_cell_formula_units_Z   4
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  Sc4  1  0.0  0.0  0.01  1.0
  Sc  Sc5  1  0.0  0.0  0.93  1.0
  Sc  Sc6  1  0.99  0.0  0.03  1.0
  Sc  Sc7  1  0.99  0.0  0.94  1.0
  Sc  Sc8  1  0.0  0.0  0.58  1.0
  Sc  Sc9  1  0.0  0.0  0.36  1.0
  Sc  Sc10  1  0.99  0.0  0.6  1.0
  Sc  Sc11  1  0.99  0.0  0.37  1.0
  Os  Os0  1  0.0  0.0  0.18  1.0
  Os  Os1  1  0.0  0.0  0.76  1.0
  Os  Os2  1  0.0  0.99  0.16  1.0
  Os  Os3  1  0.0  0.99  0.81  1.0

data_Sc2Os
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.64
_cell_length_b   5.64
_cell_length_c   14.25
_cell_angle_alpha   90.0
_cell_angle_beta   101.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sc2Os
_chemical_formula_sum   'Sc16 Os8'
_cell_volume   444.12
_cell_formula_units_Z   8
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  0.01  0.0  0.01  1.0
  Sc  Sc1  2  0.03  0.0  0.03  1.0
  Sc  Sc2  2  0.08  0.5  0.58  1.0
  Sc  Sc3  2  0.1  0.5  0.6  1.0
  Sc  Sc4  2  0.36  0.0  0.36  1.0
  Sc  Sc5  2  0.38  0.0  0.38  1.0
  Sc  Sc6  2  0.43  0.5  0.93  1.0
  Sc  Sc7  2  0.45  0.5  0.95  1.0
  Os  Os8  2  0.16  0.0  0.17  1.0
  Os  Os9  2  0.18  0.0  0.18  1.0
  Os  Os10  2  0.26  0.5  0.76  1.0
  Os  Os11  2  0.31  0.5  0.81  1.0

Sc Sc Sc Sc Sc Sc Sc Sc Os Os Os Os