data_Mg4Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.25
_cell_length_b   12.15
_cell_length_c   2.89
_cell_angle_alpha   85.16
_cell_angle_beta   81.23
_cell_angle_gamma   13.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Tc
_chemical_formula_sum   'Mg4 Tc1'
_cell_volume   96.33
_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  0.72  0.32  0.14  1.0
  Mg  Mg1  1  0.72  0.32  0.74  1.0
  Mg  Mg2  1  0.72  0.32  0.33  1.0
  Mg  Mg3  1  0.72  0.32  0.92  1.0
  Tc  Tc4  1  0.0  0.0  0.0  1.0

data_Mg4Tc
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   2.89
_cell_length_c   12.15
_cell_angle_alpha   94.84
_cell_angle_beta   94.84
_cell_angle_gamma   106.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Tc
_chemical_formula_sum   'Mg4 Tc1'
_cell_volume   96.33
_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  0.14  0.28  0.95  1.0
  Mg  Mg1  1  0.33  0.28  0.95  1.0
  Mg  Mg2  1  0.74  0.28  0.95  1.0
  Mg  Mg3  1  0.92  0.28  0.95  1.0
  Tc  Tc4  1  0.0  0.0  0.0  1.0

Mg Mg Mg Mg Tc
Mg Mg Mg Mg Tc 0 2 o o o 0 4 + o o 1 3 o o o 2 4 + o o 3 4 + o + 