data_MgTc3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   9.16
_cell_length_c   5.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTc3
_chemical_formula_sum   'Mg4 Tc12'
_cell_volume   247.01
_cell_formula_units_Z   4
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  0.87  0.29  0.9  1.0
  Mg  Mg1  1  0.61  0.87  0.61  1.0
  Mg  Mg2  1  0.37  0.29  0.8  1.0
  Mg  Mg3  1  0.12  0.87  0.51  1.0
  Tc  Tc4  1  0.71  0.29  0.58  1.0
  Tc  Tc5  1  0.77  0.87  0.88  1.0
  Tc  Tc6  1  0.21  0.29  0.53  1.0
  Tc  Tc7  1  0.28  0.87  0.83  1.0
  Tc  Tc8  1  0.35  1.0  0.05  1.0
  Tc  Tc9  1  0.14  0.16  0.76  1.0
  Tc  Tc10  1  0.84  0.74  0.65  1.0
  Tc  Tc11  1  0.64  0.42  0.36  1.0
  Tc  Tc12  1  0.64  0.16  0.36  1.0
  Tc  Tc13  1  0.84  1.0  0.65  1.0
  Tc  Tc14  1  0.14  0.42  0.76  1.0
  Tc  Tc15  1  0.35  0.74  0.05  1.0

data_MgTc3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.99
_cell_length_b   5.41
_cell_length_c   9.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   MgTc3
_chemical_formula_sum   'Mg4 Tc12'
_cell_volume   247.01
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.13  0.8  0.29  1.0
  Mg  Mg1  2  0.38  0.1  0.71  1.0
  Tc  Tc2  2  0.15  0.05  0.58  1.0
  Tc  Tc3  2  0.15  0.05  0.84  1.0
  Tc  Tc4  2  0.22  0.83  0.71  1.0
  Tc  Tc5  2  0.29  0.12  0.29  1.0
  Tc  Tc6  2  0.36  0.35  0.42  1.0
  Tc  Tc7  2  0.36  0.35  0.16  1.0

Mg Mg Mg Mg Tc Tc Tc Tc Tc Tc Tc Tc Tc Tc Tc Tc