data_MgTc2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.76
_cell_length_b   2.76
_cell_length_c   9.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTc2Au
_chemical_formula_sum   'Mg1 Tc2 Au1'
_cell_volume   64.81
_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  Mg1  1  0.0  0.0  0.22  1.0
  Tc  Tc2  1  0.56  0.0  0.04  1.0
  Tc  Tc3  1  0.0  0.0  0.01  1.0
  Au  Au0  1  0.56  0.0  0.54  1.0

data_MgTc2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.76
_cell_length_b   2.76
_cell_length_c   9.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTc2Au
_chemical_formula_sum   'Mg1 Tc2 Au1'
_cell_volume   64.81
_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  0.22  1.0
  Tc  Tc1  1  0.0  0.0  0.01  1.0
  Tc  Tc2  1  0.56  0.0  0.04  1.0
  Au  Au3  1  0.56  0.0  0.54  1.0

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