data_TaCrOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.81
_cell_length_b   3.81
_cell_length_c   5.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCrOs2
_chemical_formula_sum   'Ta1 Cr1 Os2'
_cell_volume   59.49
_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  0.41  0.9  0.78  1.0
  Cr  Cr0  1  0.0  0.0  0.3  1.0
  Os  Os1  1  0.41  0.9  0.49  1.0
  Os  Os2  1  0.0  0.0  0.32  1.0

data_TaCrOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   3.81
_cell_length_c   5.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCrOs2
_chemical_formula_sum   'Ta1 Cr1 Os2'
_cell_volume   59.49
_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  0.41  0.9  0.78  1.0
  Cr  Cr1  1  0.0  0.0  0.3  1.0
  Os  Os2  1  0.0  0.0  0.32  1.0
  Os  Os3  1  0.41  0.9  0.49  1.0

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