data_TaCrIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.79
_cell_length_b   4.42
_cell_length_c   4.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCrIr2
_chemical_formula_sum   'Ta1 Cr1 Ir2'
_cell_volume   58.95
_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  0.0  0.21  0.61  1.0
  Cr  Cr0  1  0.0  0.0  0.89  1.0
  Ir  Ir1  1  0.4  0.21  0.3  1.0
  Ir  Ir2  1  0.4  0.0  0.36  1.0

data_TaCrIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   4.42
_cell_length_c   4.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCrIr2
_chemical_formula_sum   'Ta1 Cr1 Ir2'
_cell_volume   58.95
_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  0.0  0.21  0.61  1.0
  Cr  Cr1  1  0.0  0.0  0.89  1.0
  Ir  Ir2  1  0.4  0.0  0.36  1.0
  Ir  Ir3  1  0.4  0.21  0.3  1.0

Ta Cr Ir Ir
Ta Cr Ir Ir 0 3 o o o 0 1 o o o 0 2 o o o 2 3 o o o 