data_ScOs2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.94
_cell_length_b   5.4
_cell_length_c   4.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScOs2Cl
_chemical_formula_sum   'Sc1 Os2 Cl1'
_cell_volume   68.12
_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  0.45  0.0  0.15  1.0
  Os  Os1  1  0.64  0.7  0.1  1.0
  Os  Os2  1  0.25  0.7  0.2  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_ScOs2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.94
_cell_length_b   4.3
_cell_length_c   5.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScOs2Cl
_chemical_formula_sum   'Sc1 Os2 Cl1'
_cell_volume   68.12
_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  0.55  0.85  0.0  1.0
  Os  Os1  1  0.36  0.9  0.3  1.0
  Os  Os2  1  0.75  0.8  0.3  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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