data_Sr2CaOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.64
_cell_length_b   8.64
_cell_length_c   8.64
_cell_angle_alpha   156.2
_cell_angle_beta   146.2
_cell_angle_gamma   41.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2CaOs
_chemical_formula_sum   'Sr2 Ca1 Os1'
_cell_volume   144.44
_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
  Sr  Sr2  1  0.78  0.0  0.62  1.0
  Sr  Sr3  1  0.0  0.51  0.46  1.0
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Os  Os1  1  0.0  0.0  0.07  1.0

data_Sr2CaOs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   5.02
_cell_length_c   8.64
_cell_angle_alpha   106.9
_cell_angle_beta   101.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2CaOs
_chemical_formula_sum   'Sr2 Ca1 Os1'
_cell_volume   144.44
_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
  Sr  Sr0  1  0.0  0.62  0.83  1.0
  Sr  Sr1  1  0.49  0.94  0.94  1.0
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  Os  Os3  1  0.0  0.07  0.07  1.0

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