data_Ba2CaOsO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.9
_cell_length_b   5.9
_cell_length_c   5.9
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CaOsO6
_chemical_formula_sum   'Ba2 Ca1 Os1 O6'
_cell_volume   145.59
_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  0.26  0.26  0.26  1.0
  Ba  Ba1  1  0.09  0.09  0.09  1.0
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  Os  Os9  1  0.18  0.18  0.18  1.0
  O  O3  1  0.18  0.11  0.18  1.0
  O  O4  1  0.11  0.18  0.18  1.0
  O  O5  1  0.18  0.18  0.24  1.0
  O  O6  1  0.24  0.18  0.18  1.0
  O  O7  1  0.18  0.24  0.18  1.0
  O  O8  1  0.18  0.18  0.11  1.0

data_Ba2CaOsO6
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.9
_cell_length_b   5.9
_cell_length_c   14.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ba2CaOsO6
_chemical_formula_sum   'Ba6 Ca3 Os3 O18'
_cell_volume   436.78
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.74  1.0
  Ba  Ba1  3  0.0  0.0  0.91  1.0
  Ca  Ca2  3  0.0  0.0  0.0  1.0
  Os  Os3  3  0.0  0.0  0.82  1.0
  O  O4  9  0.02  0.04  0.8  1.0
  O  O5  9  0.04  0.02  0.85  1.0

Ba Ba Ca Os O O O O O O
Ba Ba Ca Os O O O O O O 0 8 o o o 0 7 o o o 0 6 o o o 1 9 o o o 1 5 o o o 1 4 o o o 1 2 o o o 3 4 o o o 3 5 o o o 3 9 o o o 3 8 o o o 3 7 o o o 3 6 o o o 4 5 o o o 4 9 o o o 5 9 o o o 6 8 o o o 6 7 o o o 7 8 o o o 