data_MnAl2Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.13
_cell_length_b   4.13
_cell_length_c   3.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnAl2Tc
_chemical_formula_sum   'Mn1 Al2 Tc1'
_cell_volume   55.78
_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  Mn2  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.07  0.0  0.63  1.0
  Al  Al1  1  0.0  0.07  0.63  1.0
  Tc  Tc3  1  0.07  0.07  0.0  1.0

data_MnAl2Tc
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.84
_cell_length_b   5.84
_cell_length_c   3.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MnAl2Tc
_chemical_formula_sum   'Mn2 Al4 Tc2'
_cell_volume   111.55
_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  2  0.0  0.0  0.0  1.0
  Al  Al1  4  0.03  0.03  0.63  1.0
  Tc  Tc2  2  0.07  0.0  0.0  1.0

Mn Al Al Tc
Mn Al Al Tc 0 3 o o o 1 2 o o o 