data_CaReOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.66
_cell_length_b   5.66
_cell_length_c   4.83
_cell_angle_alpha   115.08
_cell_angle_beta   115.08
_cell_angle_gamma   29.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaReOs2
_chemical_formula_sum   'Ca1 Re1 Os2'
_cell_volume   67.6
_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  0.27  0.0  0.1  1.0
  Re  Re3  1  0.07  0.0  0.18  1.0
  Os  Os1  1  0.14  0.0  0.38  1.0
  Os  Os2  1  0.79  0.0  0.84  1.0

data_CaReOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   4.83
_cell_length_c   5.66
_cell_angle_alpha   115.08
_cell_angle_beta   104.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaReOs2
_chemical_formula_sum   'Ca1 Re1 Os2'
_cell_volume   67.6
_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  0.1  0.27  1.0
  Re  Re1  1  0.0  0.18  0.07  1.0
  Os  Os2  1  0.0  0.38  0.14  1.0
  Os  Os3  1  0.0  0.84  0.79  1.0

Ca Re Os Os