data_CaHfOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.99
_cell_length_b   4.29
_cell_length_c   5.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHfOs2
_chemical_formula_sum   'Ca1 Hf1 Os2'
_cell_volume   76.65
_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  0.79  1.0
  Hf  Hf1  1  0.5  0.14  0.84  1.0
  Os  Os2  1  0.0  0.0  0.9  1.0
  Os  Os3  1  0.5  0.14  0.41  1.0

data_CaHfOs2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.29
_cell_length_b   2.99
_cell_length_c   5.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CaHfOs2
_chemical_formula_sum   'Ca1 Hf1 Os2'
_cell_volume   76.65
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.79  1.0
  Hf  Hf1  1  0.14  0.5  0.84  1.0
  Os  Os2  1  0.0  0.0  0.9  1.0
  Os  Os3  1  0.14  0.5  0.41  1.0

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