data_KTa2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.89
_cell_length_b   2.89
_cell_length_c   10.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTa2Os
_chemical_formula_sum   'K1 Ta2 Os1'
_cell_volume   83.75
_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
  K  K0  1  0.0  0.0  0.0  1.0
  Ta  Ta2  1  0.62  0.0  0.52  1.0
  Ta  Ta3  1  0.62  0.0  0.3  1.0
  Os  Os1  1  0.0  0.0  0.41  1.0

data_KTa2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   2.89
_cell_length_c   10.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTa2Os
_chemical_formula_sum   'K1 Ta2 Os1'
_cell_volume   83.75
_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
  K  K0  1  0.0  0.0  0.0  1.0
  Ta  Ta1  1  0.62  0.0  0.3  1.0
  Ta  Ta2  1  0.62  0.0  0.52  1.0
  Os  Os3  1  0.0  0.0  0.41  1.0

K Ta Ta Os
K Ta Ta Os 0 0 + + o 0 0 o + o 0 0 + o o 0 2 - o o 1 3 + o o 2 3 + o o 