data_MgTcIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   4.88
_cell_angle_alpha   133.89
_cell_angle_beta   133.89
_cell_angle_gamma   67.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTcIr2
_chemical_formula_sum   'Mg1 Tc1 Ir2'
_cell_volume   59.4
_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
  Tc  Tc3  1  0.91  0.0  0.03  1.0
  Ir  Ir0  1  0.0  0.0  0.06  1.0
  Ir  Ir1  1  0.0  0.91  0.03  1.0

data_MgTcIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.82
_cell_length_b   3.82
_cell_length_c   4.88
_cell_angle_alpha   113.06
_cell_angle_beta   113.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTcIr2
_chemical_formula_sum   'Mg1 Tc1 Ir2'
_cell_volume   59.4
_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
  Tc  Tc1  1  0.03  0.12  0.12  1.0
  Ir  Ir2  1  0.06  0.06  0.06  1.0
  Ir  Ir3  1  0.12  0.03  0.12  1.0

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