data_Zr2CoIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   4.68
_cell_angle_alpha   101.46
_cell_angle_beta   101.46
_cell_angle_gamma   34.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2CoIr
_chemical_formula_sum   'Zr2 Co1 Ir1'
_cell_volume   70.09
_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  Zr2  1  0.05  0.0  0.23  1.0
  Zr  Zr3  1  0.64  0.0  0.19  1.0
  Co  Co0  1  0.38  0.0  0.41  1.0
  Ir  Ir1  1  0.33  0.0  0.04  1.0

data_Zr2CoIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   4.68
_cell_length_c   5.19
_cell_angle_alpha   101.46
_cell_angle_beta   107.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2CoIr
_chemical_formula_sum   'Zr2 Co1 Ir1'
_cell_volume   70.09
_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  0.0  0.19  0.64  1.0
  Zr  Zr1  1  0.0  0.23  0.05  1.0
  Co  Co2  1  0.0  0.41  0.38  1.0
  Ir  Ir3  1  0.0  0.04  0.33  1.0

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