data_MgTc5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   4.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTc5
_chemical_formula_sum   'Mg1 Tc5'
_cell_volume   100.78
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Tc  Tc1  1  0.55  0.47  0.0  1.0
  Tc  Tc2  1  0.0  0.94  0.0  1.0
  Tc  Tc3  1  0.73  0.21  0.24  1.0
  Tc  Tc4  1  0.27  0.21  0.24  1.0
  Tc  Tc5  1  0.55  0.0  0.24  1.0

data_MgTc5
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.48
_cell_length_b   5.09
_cell_length_c   5.09
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTc5
_chemical_formula_sum   'Mg1 Tc5'
_cell_volume   100.78
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Tc  Tc1  1  0.0  0.0  0.94  1.0
  Tc  Tc2  1  0.0  0.55  0.47  1.0
  Tc  Tc3  1  0.24  0.27  0.21  1.0
  Tc  Tc4  1  0.24  0.55  0.0  1.0
  Tc  Tc5  1  0.24  0.73  0.21  1.0

Mg Tc Tc Tc Tc Tc
Mg Tc Tc Tc Tc Tc 0 2 o - o 0 4 o o o 1 4 o o o 2 4 o + o 3 5 o o o 