data_ScOsCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.16
_cell_length_b   7.16
_cell_length_c   7.16
_cell_angle_alpha   156.1
_cell_angle_beta   156.1
_cell_angle_gamma   34.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScOsCl
_chemical_formula_sum   'Sc1 Os1 Cl1'
_cell_volume   60.08
_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  0.09  1.0
  Os  Os1  1  0.0  0.0  0.07  1.0
  Cl  Cl0  1  0.0  0.0  0.52  1.0

data_ScOsCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.19
_cell_length_b   4.19
_cell_length_c   7.16
_cell_angle_alpha   90.0
_cell_angle_beta   107.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScOsCl
_chemical_formula_sum   'Sc2 Os2 Cl2'
_cell_volume   120.17
_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  0.91  1.0
  Os  Os1  2  0.0  0.0  0.93  1.0
  Cl  Cl2  2  0.0  0.0  0.48  1.0

Sc Os Cl
Sc Os Cl 0 1 o o o 0 2 o o o 1 2 o o o 2 2 + o + 2 2 o + + 