data_Sr2CaOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.17
_cell_length_b   6.17
_cell_length_c   6.93
_cell_angle_alpha   115.9
_cell_angle_beta   115.9
_cell_angle_gamma   37.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2CaOs
_chemical_formula_sum   'Sr2 Ca1 Os1'
_cell_volume   143.43
_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  0.36  0.0  0.75  1.0
  Sr  Sr3  1  0.28  0.0  0.91  1.0
  Ca  Ca0  1  0.47  0.0  0.74  1.0
  Os  Os1  1  0.61  0.0  0.84  1.0

data_Sr2CaOs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.99
_cell_length_b   6.17
_cell_length_c   6.93
_cell_angle_alpha   115.9
_cell_angle_beta   90.0
_cell_angle_gamma   108.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2CaOs
_chemical_formula_sum   'Sr2 Ca1 Os1'
_cell_volume   143.43
_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  0.64  0.25  1.0
  Sr  Sr1  1  0.0  0.72  0.09  1.0
  Ca  Ca2  1  0.0  0.53  0.26  1.0
  Os  Os3  1  0.0  0.39  0.16  1.0

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