data_ZrTaIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   4.84
_cell_angle_alpha   128.07
_cell_angle_beta   128.07
_cell_angle_gamma   76.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTaIr2
_chemical_formula_sum   'Zr1 Ta1 Ir2'
_cell_volume   68.07
_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
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Ta  Ta2  1  0.0  0.0  0.8  1.0
  Ir  Ir0  1  0.12  0.0  0.9  1.0
  Ir  Ir1  1  0.0  0.12  0.9  1.0

data_ZrTaIr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.99
_cell_length_b   5.99
_cell_length_c   4.84
_cell_angle_alpha   90.0
_cell_angle_beta   128.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrTaIr2
_chemical_formula_sum   'Zr2 Ta2 Ir4'
_cell_volume   136.14
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Zr  Zr0  2  0.0  0.0  0.0  1.0
  Ta  Ta1  2  0.2  0.0  0.2  1.0
  Ir  Ir2  4  0.16  0.06  0.22  1.0

Zr Ta Ir Ir
Zr Ta Ir Ir 0 3 o o - 0 2 o o - 0 1 o o - 1 3 o o o 1 2 o o o 