data_Mn2TcIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   4.51
_cell_angle_alpha   131.02
_cell_angle_beta   131.02
_cell_angle_gamma   71.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2TcIr
_chemical_formula_sum   'Mn2 Tc1 Ir1'
_cell_volume   51.05
_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
  Mn  Mn1  1  0.0  0.87  0.83  1.0
  Mn  Mn2  1  0.87  0.0  0.83  1.0
  Tc  Tc3  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.0  0.0  0.65  1.0

data_Mn2TcIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   4.51
_cell_angle_alpha   90.0
_cell_angle_beta   125.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mn2TcIr
_chemical_formula_sum   'Mn4 Tc2 Ir2'
_cell_volume   102.1
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Mn  Mn0  4  0.07  0.07  0.96  1.0
  Tc  Tc1  2  0.0  0.0  0.0  1.0
  Ir  Ir2  2  0.0  0.0  0.65  1.0

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