data_ZrAsIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.1
_cell_length_b   3.93
_cell_length_c   5.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAsIr2
_chemical_formula_sum   'Zr1 As1 Ir2'
_cell_volume   68.72
_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  0.55  0.96  0.65  1.0
  As  As0  1  0.0  0.0  0.59  1.0
  Ir  Ir1  1  0.55  0.96  0.39  1.0
  Ir  Ir2  1  0.0  0.0  0.47  1.0

data_ZrAsIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   3.93
_cell_length_c   5.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAsIr2
_chemical_formula_sum   'Zr1 As1 Ir2'
_cell_volume   68.72
_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  Zr0  1  0.55  0.96  0.65  1.0
  As  As1  1  0.0  0.0  0.59  1.0
  Ir  Ir2  1  0.0  0.0  0.47  1.0
  Ir  Ir3  1  0.55  0.96  0.39  1.0

Zr As Ir Ir
Zr As Ir Ir 0 3 + + o 0 1 + + o 0 2 o o o 1 3 o o o 2 3 + + o 