data_Mg3Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.8
_cell_length_b   4.69
_cell_length_c   5.56
_cell_angle_alpha   90.0
_cell_angle_beta   99.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Tc
_chemical_formula_sum   'Mg3 Tc1'
_cell_volume   72.18
_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  0.02  0.35  0.01  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Mg  Mg2  1  0.86  0.35  0.48  1.0
  Tc  Tc3  1  0.94  0.0  0.74  1.0

data_Mg3Tc
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.8
_cell_length_b   4.69
_cell_length_c   5.56
_cell_angle_alpha   90.0
_cell_angle_beta   99.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Tc
_chemical_formula_sum   'Mg3 Tc1'
_cell_volume   72.18
_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
  Mg  Mg1  1  0.02  0.35  0.01  1.0
  Mg  Mg2  1  0.86  0.35  0.48  1.0
  Tc  Tc3  1  0.94  0.0  0.74  1.0

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