data_CaAlOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81
_cell_length_b   5.81
_cell_length_c   5.81
_cell_angle_alpha   146.65
_cell_angle_beta   146.65
_cell_angle_gamma   47.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAlOs
_chemical_formula_sum   'Ca1 Al1 Os1'
_cell_volume   58.92
_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  Ca1  1  0.0  0.0  0.44  1.0
  Al  Al0  1  0.0  0.0  0.49  1.0
  Os  Os2  1  0.0  0.0  0.69  1.0

data_CaAlOs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   5.81
_cell_angle_alpha   90.0
_cell_angle_beta   113.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaAlOs
_chemical_formula_sum   'Ca2 Al2 Os2'
_cell_volume   117.85
_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  0.44  0.0  0.44  1.0
  Al  Al1  2  0.49  0.0  0.49  1.0
  Os  Os2  2  0.19  0.5  0.69  1.0

Ca Al Os
Ca Al Os 0 1 o o o 1 2 o o o 