data_TaCoOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.77
_cell_length_b   3.79
_cell_length_c   5.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCoOs2
_chemical_formula_sum   'Ta1 Co1 Os2'
_cell_volume   57.65
_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
  Ta  Ta3  1  0.39  0.89  0.82  1.0
  Co  Co0  1  0.0  0.0  0.16  1.0
  Os  Os1  1  0.39  0.89  0.01  1.0
  Os  Os2  1  0.0  0.0  0.25  1.0

data_TaCoOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.77
_cell_length_b   3.79
_cell_length_c   5.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCoOs2
_chemical_formula_sum   'Ta1 Co1 Os2'
_cell_volume   57.65
_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
  Ta  Ta0  1  0.39  0.89  0.82  1.0
  Co  Co1  1  0.0  0.0  0.16  1.0
  Os  Os2  1  0.0  0.0  0.25  1.0
  Os  Os3  1  0.39  0.89  0.01  1.0

Ta Co Os Os
Ta Co Os Os 0 2 o o + 1 3 o o o 