data_TaCrIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   4.92
_cell_angle_alpha   146.71
_cell_angle_beta   136.07
_cell_angle_gamma   56.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCrIr
_chemical_formula_sum   'Ta1 Cr1 Ir1'
_cell_volume   45.02
_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  Ta2  1  0.0  0.0  0.91  1.0
  Cr  Cr0  1  0.0  0.0  0.06  1.0
  Ir  Ir1  1  0.0  0.0  0.7  1.0

data_TaCrIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.82
_cell_length_b   3.68
_cell_length_c   4.92
_cell_angle_alpha   111.97
_cell_angle_beta   106.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCrIr
_chemical_formula_sum   'Ta1 Cr1 Ir1'
_cell_volume   45.02
_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  0.09  0.09  0.09  1.0
  Cr  Cr1  1  0.94  0.94  0.94  1.0
  Ir  Ir2  1  0.3  0.3  0.3  1.0

Ta Cr Ir
Ta Cr Ir 0 1 o o + 0 2 o o o 