data_Ba2CoOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.2
_cell_length_b   6.41
_cell_length_c   6.41
_cell_angle_alpha   44.77
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CoOs
_chemical_formula_sum   'Ba2 Co1 Os1'
_cell_volume   121.61
_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  0.0  0.65  1.0
  Ba  Ba1  1  0.1  0.0  0.13  1.0
  Co  Co2  1  0.0  0.0  0.83  1.0
  Os  Os3  1  0.1  0.0  0.94  1.0

data_Ba2CoOs
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.2
_cell_length_b   4.88
_cell_length_c   6.41
_cell_angle_alpha   112.39
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CoOs
_chemical_formula_sum   'Ba2 Co1 Os1'
_cell_volume   121.61
_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  0.65  0.65  1.0
  Ba  Ba1  1  0.9  0.13  0.13  1.0
  Co  Co2  1  0.0  0.83  0.83  1.0
  Os  Os3  1  0.9  0.94  0.94  1.0

Ba Ba Co Os
Ba Ba Co Os 0 2 o o o 1 3 o o - 2 3 o o o 