data_LaMg2Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61
_cell_length_b   5.61
_cell_length_c   3.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   118.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMg2Tc
_chemical_formula_sum   'La1 Mg2 Tc1'
_cell_volume   86.37
_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
  La  La0  1  0.85  0.0  0.0  1.0
  Mg  Mg1  1  0.43  0.58  0.57  1.0
  Mg  Mg2  1  0.43  0.42  0.57  1.0
  Tc  Tc3  1  0.0  0.0  0.0  1.0

data_LaMg2Tc
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   5.61
_cell_length_c   5.61
_cell_angle_alpha   118.9
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMg2Tc
_chemical_formula_sum   'La1 Mg2 Tc1'
_cell_volume   86.37
_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
  La  La0  1  -0.0  0.85  0.0  1.0
  Mg  Mg1  1  0.57  0.43  0.58  1.0
  Mg  Mg2  1  0.57  0.43  0.42  1.0
  Tc  Tc3  1  0.0  0.0  0.0  1.0

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