data_CaOs2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.84
_cell_length_b   6.84
_cell_length_c   3.18
_cell_angle_alpha   103.48
_cell_angle_beta   103.48
_cell_angle_gamma   135.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaOs2Cl
_chemical_formula_sum   'Ca1 Os2 Cl1'
_cell_volume   81.19
_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
  Ca  Ca0  1  0.57  0.0  0.0  1.0
  Os  Os2  1  0.3  0.83  0.25  1.0
  Os  Os3  1  0.3  0.17  0.25  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0

data_CaOs2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   4.03
_cell_length_c   6.83
_cell_angle_alpha   107.12
_cell_angle_beta   103.44
_cell_angle_gamma   90.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaOs2Cl
_chemical_formula_sum   'Ca1 Os2 Cl1'
_cell_volume   81.19
_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
  Ca  Ca0  1  -0.0  0.43  0.43  1.0
  Os  Os1  1  0.59  0.7  0.54  1.0
  Os  Os2  1  0.92  0.7  0.87  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Ca Os Os Cl
Ca Os Os Cl 0 1 o - - 0 1 o - o 2 3 o o o 