data_Zr2TcCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   3.05
_cell_angle_alpha   102.22
_cell_angle_beta   102.22
_cell_angle_gamma   92.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TcCl
_chemical_formula_sum   'Zr2 Tc1 Cl1'
_cell_volume   76.26
_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  0.3  0.86  0.45  1.0
  Zr  Zr3  1  0.3  0.14  0.45  1.0
  Tc  Tc1  1  0.54  0.0  0.0  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Zr2TcCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   92.79
_cell_angle_beta   102.22
_cell_angle_gamma   102.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TcCl
_chemical_formula_sum   'Zr2 Tc1 Cl1'
_cell_volume   76.26
_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  0.45  0.3  0.14  1.0
  Zr  Zr1  1  0.45  0.3  0.86  1.0
  Tc  Tc2  1  0.0  0.54  0.0  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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