data_Sr2CaOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.47
_cell_length_b   7.47
_cell_length_c   7.47
_cell_angle_alpha   151.48
_cell_angle_beta   135.31
_cell_angle_gamma   53.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2CaOs
_chemical_formula_sum   'Sr2 Ca1 Os1'
_cell_volume   139.3
_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  0.0  0.0  0.01  1.0
  Sr  Sr3  1  0.0  0.84  0.35  1.0
  Ca  Ca0  1  0.0  0.0  0.57  1.0
  Os  Os1  1  0.84  0.0  0.39  1.0

data_Sr2CaOs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.68
_cell_length_b   5.68
_cell_length_c   7.47
_cell_angle_alpha   112.34
_cell_angle_beta   104.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2CaOs
_chemical_formula_sum   'Sr2 Ca1 Os1'
_cell_volume   139.3
_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  0.01  0.01  1.0
  Sr  Sr1  1  0.16  0.51  0.51  1.0
  Ca  Ca2  1  0.0  0.57  0.57  1.0
  Os  Os3  1  0.0  0.39  0.55  1.0

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