data_Zr2GeCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.14
_cell_length_b   4.14
_cell_length_c   6.81
_cell_angle_alpha   100.51
_cell_angle_beta   100.51
_cell_angle_gamma   44.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2GeCl
_chemical_formula_sum   'Zr2 Ge1 Cl1'
_cell_volume   79.83
_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  0.36  0.0  0.68  1.0
  Zr  Zr3  1  0.98  0.0  0.99  1.0
  Ge  Ge1  1  0.17  0.0  0.34  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Zr2GeCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   4.14
_cell_length_c   6.81
_cell_angle_alpha   100.51
_cell_angle_beta   90.0
_cell_angle_gamma   112.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2GeCl
_chemical_formula_sum   'Zr2 Ge1 Cl1'
_cell_volume   79.83
_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  0.02  0.01  1.0
  Zr  Zr1  1  0.0  0.64  0.32  1.0
  Ge  Ge2  1  0.0  0.83  0.66  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Zr Zr Ge Cl
Zr Zr Ge Cl 0 2 o o o 0 3 o o + 0 3 + o + 0 0 + - o 0 1 - o o 0 1 o o o 1 3 + o + 1 2 + o + 2 3 o o o 