data_MgTaIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.61
_cell_length_b   4.61
_cell_length_c   5.15
_cell_angle_alpha   97.44
_cell_angle_beta   97.44
_cell_angle_gamma   36.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTaIr2
_chemical_formula_sum   'Mg1 Ta1 Ir2'
_cell_volume   63.94
_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  Mg2  1  0.0  0.0  0.0  1.0
  Ta  Ta3  1  0.03  0.0  0.55  1.0
  Ir  Ir0  1  0.66  0.0  0.85  1.0
  Ir  Ir1  1  0.41  0.0  0.25  1.0

data_MgTaIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   4.61
_cell_length_c   5.15
_cell_angle_alpha   97.44
_cell_angle_beta   90.0
_cell_angle_gamma   108.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTaIr2
_chemical_formula_sum   'Mg1 Ta1 Ir2'
_cell_volume   63.94
_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  0.0  0.0  1.0
  Ta  Ta1  1  0.0  0.97  0.45  1.0
  Ir  Ir2  1  0.0  0.34  0.15  1.0
  Ir  Ir3  1  0.0  0.59  0.75  1.0

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