data_CaSb2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.38
_cell_length_b   5.15
_cell_length_c   5.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSb2Os
_chemical_formula_sum   'Ca1 Sb2 Os1'
_cell_volume   93.35
_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  0.75  1.0
  Sb  Sb2  1  0.69  0.0  0.21  1.0
  Sb  Sb3  1  0.69  0.57  0.86  1.0
  Os  Os1  1  0.69  0.57  0.23  1.0

data_CaSb2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.38
_cell_length_b   5.15
_cell_length_c   5.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSb2Os
_chemical_formula_sum   'Ca1 Sb2 Os1'
_cell_volume   93.35
_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  0.75  1.0
  Sb  Sb1  1  0.69  0.0  0.21  1.0
  Sb  Sb2  1  0.69  0.57  0.86  1.0
  Os  Os3  1  0.69  0.57  0.23  1.0

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