data_CaFeOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   5.02
_cell_angle_alpha   134.97
_cell_angle_beta   134.97
_cell_angle_gamma   65.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaFeOs2
_chemical_formula_sum   'Ca1 Fe1 Os2'
_cell_volume   62.47
_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  0.0  0.0  1.0
  Fe  Fe1  1  0.0  0.0  0.22  1.0
  Os  Os2  1  0.0  0.92  0.11  1.0
  Os  Os3  1  0.92  0.0  0.11  1.0

data_CaFeOs2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   5.02
_cell_angle_alpha   90.0
_cell_angle_beta   122.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaFeOs2
_chemical_formula_sum   'Ca2 Fe2 Os4'
_cell_volume   124.94
_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
  Ca  Ca0  2  0.0  0.0  0.0  1.0
  Fe  Fe1  2  0.0  0.0  0.22  1.0
  Os  Os2  4  0.04  0.04  0.19  1.0

Ca Fe Os Os
Ca Fe Os Os 0 3 - o o 0 2 o - o 1 3 - o o 1 2 o - o 2 3 - + o 