data_Zr2MnTc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.96
_cell_length_b   2.96
_cell_length_c   8.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2MnTc
_chemical_formula_sum   'Zr2 Mn1 Tc1'
_cell_volume   68.51
_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  Zr2  1  0.66  0.0  0.41  1.0
  Zr  Zr3  1  0.66  0.0  0.02  1.0
  Mn  Mn0  1  0.0  0.0  0.0  1.0
  Tc  Tc1  1  0.0  0.0  0.22  1.0

data_Zr2MnTc
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   2.96
_cell_length_c   8.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2MnTc
_chemical_formula_sum   'Zr2 Mn1 Tc1'
_cell_volume   68.51
_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  0.66  0.0  0.02  1.0
  Zr  Zr1  1  0.66  0.0  0.41  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Tc  Tc3  1  0.0  0.0  0.22  1.0

Zr Zr Mn Tc
Zr Zr Mn Tc 0 3 + o o 1 2 + o o 1 3 + o o 2 3 o o o 