data_MgAl2Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   4.9
_cell_angle_alpha   132.87
_cell_angle_beta   132.87
_cell_angle_gamma   68.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgAl2Tc
_chemical_formula_sum   'Mg1 Al2 Tc1'
_cell_volume   62.21
_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
  Al  Al0  1  0.0  0.96  0.02  1.0
  Al  Al1  1  0.96  0.0  0.02  1.0
  Tc  Tc3  1  0.0  0.0  0.05  1.0

data_MgAl2Tc
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.55
_cell_length_b   5.55
_cell_length_c   4.9
_cell_angle_alpha   90.0
_cell_angle_beta   124.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgAl2Tc
_chemical_formula_sum   'Mg2 Al4 Tc2'
_cell_volume   124.42
_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
  Mg  Mg0  2  0.0  0.0  0.0  1.0
  Al  Al1  4  0.02  0.02  0.06  1.0
  Tc  Tc2  2  0.0  0.0  0.05  1.0

Mg Al Al Tc
Mg Al Al Tc 0 3 o o o 1 3 o + o 2 3 + o o 