data_BaTcOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.42
_cell_length_b   6.42
_cell_length_c   6.42
_cell_angle_alpha   152.08
_cell_angle_beta   144.61
_cell_angle_gamma   45.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTcOs
_chemical_formula_sum   'Ba1 Tc1 Os1'
_cell_volume   71.68
_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  0.0  0.83  1.0
  Tc  Tc2  1  0.0  0.0  0.63  1.0
  Os  Os1  1  0.0  0.0  0.23  1.0

data_BaTcOs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   3.91
_cell_length_c   6.42
_cell_angle_alpha   107.69
_cell_angle_beta   103.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTcOs
_chemical_formula_sum   'Ba1 Tc1 Os1'
_cell_volume   71.68
_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  0.17  0.17  0.17  1.0
  Tc  Tc1  1  0.37  0.37  0.37  1.0
  Os  Os2  1  0.77  0.77  0.77  1.0

Ba Tc Os
Ba Tc Os 0 1 o o o 0 2 o o + 1 2 o o o 2 2 o + + 