data_CaAl2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.02
_cell_length_b   3.97
_cell_length_c   6.76
_cell_angle_alpha   90.0
_cell_angle_beta   100.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAl2Os
_chemical_formula_sum   'Ca1 Al2 Os1'
_cell_volume   79.88
_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  Ca2  1  0.95  0.0  0.35  1.0
  Al  Al0  1  0.32  0.0  0.24  1.0
  Al  Al1  1  0.46  0.99  0.28  1.0
  Os  Os3  1  0.78  0.99  0.75  1.0

data_CaAl2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.02
_cell_length_b   3.97
_cell_length_c   6.76
_cell_angle_alpha   90.0
_cell_angle_beta   100.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAl2Os
_chemical_formula_sum   'Ca1 Al2 Os1'
_cell_volume   79.88
_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  0.95  0.0  0.35  1.0
  Al  Al1  1  0.32  0.0  0.24  1.0
  Al  Al2  1  0.46  0.99  0.28  1.0
  Os  Os3  1  0.78  0.99  0.75  1.0

Ca Al Al Os