data_MgZr2Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51
_cell_length_b   5.51
_cell_length_c   2.91
_cell_angle_alpha   99.02
_cell_angle_beta   99.02
_cell_angle_gamma   113.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZr2Tc
_chemical_formula_sum   'Mg1 Zr2 Tc1'
_cell_volume   77.84
_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
  Zr  Zr2  1  0.1  0.7  0.39  1.0
  Zr  Zr3  1  0.1  0.3  0.39  1.0
  Tc  Tc1  1  0.03  0.0  0.0  1.0

data_MgZr2Tc
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   5.51
_cell_length_c   5.51
_cell_angle_alpha   113.2
_cell_angle_beta   99.02
_cell_angle_gamma   99.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZr2Tc
_chemical_formula_sum   'Mg1 Zr2 Tc1'
_cell_volume   77.84
_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
  Zr  Zr1  1  0.39  0.1  0.7  1.0
  Zr  Zr2  1  0.39  0.1  0.3  1.0
  Tc  Tc3  1  0.0  0.03  0.0  1.0

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