data_Mn2OsCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.77
_cell_length_b   2.77
_cell_length_c   8.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2OsCl
_chemical_formula_sum   'Mn2 Os1 Cl1'
_cell_volume   53.63
_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
  Mn  Mn1  1  0.38  0.0  0.98  1.0
  Mn  Mn2  1  0.38  0.0  0.12  1.0
  Os  Os3  1  0.0  0.0  0.05  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Mn2OsCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   2.77
_cell_length_b   4.78
_cell_length_c   8.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mn2OsCl
_chemical_formula_sum   'Mn4 Os2 Cl2'
_cell_volume   107.26
_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
  Mn  Mn0  2  0.12  0.5  0.02  1.0
  Mn  Mn1  2  0.12  0.5  0.88  1.0
  Os  Os2  2  0.0  0.0  0.95  1.0
  Cl  Cl3  2  0.0  0.0  0.0  1.0

Mn Mn Os Cl
Mn Mn Os Cl 0 3 o o + 0 2 o o + 0 1 o o + 1 2 o o o 2 3 o o o 