data_Ba2CuOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   8.35
_cell_angle_alpha   102.95
_cell_angle_beta   102.95
_cell_angle_gamma   54.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CuOs
_chemical_formula_sum   'Ba2 Cu1 Os1'
_cell_volume   135.68
_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
  Ba  Ba0  1  0.53  0.0  0.18  1.0
  Ba  Ba1  1  0.43  0.0  0.9  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Os  Os3  1  0.98  0.0  0.04  1.0

data_Ba2CuOs
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.16
_cell_length_b   4.54
_cell_length_c   8.35
_cell_angle_alpha   102.95
_cell_angle_beta   90.0
_cell_angle_gamma   117.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CuOs
_chemical_formula_sum   'Ba2 Cu1 Os1'
_cell_volume   135.68
_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
  Ba  Ba0  1  0.0  0.47  0.82  1.0
  Ba  Ba1  1  0.0  0.57  0.1  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Os  Os3  1  0.0  0.02  0.96  1.0

Ba Ba Cu Os