data_Sc2AsOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.98
_cell_length_b   8.98
_cell_length_c   8.98
_cell_angle_alpha   20.52
_cell_angle_beta   20.52
_cell_angle_gamma   20.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2AsOs
_chemical_formula_sum   'Sc2 As1 Os1'
_cell_volume   77.8
_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  Sc2  1  0.0  0.0  0.26  1.0
  Sc  Sc3  1  0.0  0.0  0.35  1.0
  As  As0  1  0.0  0.0  0.91  1.0
  Os  Os1  1  0.0  0.0  0.02  1.0

data_Sc2AsOs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.54
_cell_length_b   3.2
_cell_length_c   8.98
_cell_angle_alpha   90.0
_cell_angle_beta   101.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sc2AsOs
_chemical_formula_sum   'Sc4 As2 Os2'
_cell_volume   155.61
_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  0.65  1.0
  Sc  Sc1  2  0.0  0.0  0.74  1.0
  As  As2  2  0.0  0.0  0.09  1.0
  Os  Os3  2  0.0  0.0  0.98  1.0

Sc Sc As Os
Sc Sc As Os 0 1 o o o 2 3 o o + 