data_Mg2ZrIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81
_cell_length_b   5.81
_cell_length_c   4.71
_cell_angle_alpha   113.08
_cell_angle_beta   113.08
_cell_angle_gamma   31.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ZrIr
_chemical_formula_sum   'Mg2 Zr1 Ir1'
_cell_volume   76.27
_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
  Mg  Mg1  1  0.2  0.0  0.21  1.0
  Mg  Mg2  1  0.06  0.0  0.09  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.63  0.0  0.15  1.0

data_Mg2ZrIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   4.71
_cell_length_c   5.81
_cell_angle_alpha   113.08
_cell_angle_beta   105.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ZrIr
_chemical_formula_sum   'Mg2 Zr1 Ir1'
_cell_volume   76.27
_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
  Mg  Mg0  1  0.0  0.09  0.06  1.0
  Mg  Mg1  1  0.0  0.21  0.2  1.0
  Zr  Zr2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.15  0.63  1.0

Mg Mg Zr Ir
Mg Mg Zr Ir 0 1 o o o 0 3 o o o 1 2 o o o 1 3 - o o 2 3 - o o 3 3 + - o 