data_CaSi2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.27
_cell_length_b   4.27
_cell_length_c   5.89
_cell_angle_alpha   100.15
_cell_angle_beta   100.15
_cell_angle_gamma   43.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSi2Os
_chemical_formula_sum   'Ca1 Si2 Os1'
_cell_volume   72.58
_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  0.1  0.0  0.84  1.0
  Si  Si3  1  0.71  0.0  0.94  1.0
  Os  Os1  1  0.41  0.0  0.89  1.0

data_CaSi2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   4.27
_cell_length_c   5.89
_cell_angle_alpha   100.15
_cell_angle_beta   90.0
_cell_angle_gamma   111.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSi2Os
_chemical_formula_sum   'Ca1 Si2 Os1'
_cell_volume   72.58
_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  0.0  0.29  0.06  1.0
  Si  Si2  1  0.0  0.9  0.16  1.0
  Os  Os3  1  0.0  0.59  0.11  1.0

Ca Si Si Os
Ca Si Si Os 0 2 - o - 0 1 o o - 1 3 o o o 2 3 o o o 