data_Zr5Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   5.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr5Tc
_chemical_formula_sum   'Zr5 Tc1'
_cell_volume   138.58
_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
  Zr  Zr1  1  0.36  0.36  0.7  1.0
  Zr  Zr2  1  0.72  0.57  0.0  1.0
  Zr  Zr3  1  0.64  0.36  0.7  1.0
  Zr  Zr4  1  0.72  0.0  0.7  1.0
  Zr  Zr5  1  0.0  0.14  0.0  1.0
  Tc  Tc0  1  0.0  0.0  0.0  1.0

data_Zr5Tc
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.4
_cell_length_b   5.44
_cell_length_c   5.44
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr5Tc
_chemical_formula_sum   'Zr5 Tc1'
_cell_volume   138.58
_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
  Zr  Zr0  1  0.0  0.72  0.57  1.0
  Zr  Zr1  1  0.0  0.0  0.14  1.0
  Zr  Zr2  1  0.7  0.36  0.36  1.0
  Zr  Zr3  1  0.7  0.64  0.36  1.0
  Zr  Zr4  1  0.7  0.72  0.0  1.0
  Tc  Tc5  1  0.0  0.0  0.0  1.0

Zr Zr Zr Zr Zr Tc
Zr Zr Zr Zr Zr Tc 0 2 o o o 1 2 o o - 1 5 + + o 2 3 o o o 3 5 + o + 3 4 + o + 4 5 o o o 