data_CaSi2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.74
_cell_length_b   4.74
_cell_length_c   3.11
_cell_angle_alpha   96.34
_cell_angle_beta   96.34
_cell_angle_gamma   106.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSi2Os
_chemical_formula_sum   'Ca1 Si2 Os1'
_cell_volume   65.58
_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
  Si  Si2  1  0.12  0.1  0.53  1.0
  Si  Si3  1  0.12  0.9  0.53  1.0
  Os  Os1  1  0.82  0.0  0.0  1.0

data_CaSi2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   4.74
_cell_length_c   4.74
_cell_angle_alpha   106.96
_cell_angle_beta   96.34
_cell_angle_gamma   96.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSi2Os
_chemical_formula_sum   'Ca1 Si2 Os1'
_cell_volume   65.58
_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
  Si  Si1  1  0.53  0.12  0.1  1.0
  Si  Si2  1  0.53  0.12  0.9  1.0
  Os  Os3  1  0.0  0.82  0.0  1.0

Ca Si Si Os