data_GeMoCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.32
_cell_length_b   7.32
_cell_length_c   7.32
_cell_angle_alpha   156.84
_cell_angle_beta   143.56
_cell_angle_gamma   43.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeMoCl2
_chemical_formula_sum   'Ge1 Mo1 Cl2'
_cell_volume   91.56
_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
  Ge  Ge2  1  0.0  0.0  0.5  1.0
  Mo  Mo3  1  0.47  0.0  0.21  1.0
  Cl  Cl0  1  0.0  0.0  0.29  1.0
  Cl  Cl1  1  0.0  0.29  0.6  1.0

data_GeMoCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.94
_cell_length_b   4.58
_cell_length_c   7.32
_cell_angle_alpha   108.22
_cell_angle_beta   101.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeMoCl2
_chemical_formula_sum   'Ge1 Mo1 Cl2'
_cell_volume   91.56
_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
  Ge  Ge0  1  0.0  0.5  0.5  1.0
  Mo  Mo1  1  0.0  0.21  0.74  1.0
  Cl  Cl2  1  0.0  0.29  0.29  1.0
  Cl  Cl3  1  0.71  0.31  0.31  1.0

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