data_TlGe2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.29
_cell_length_b   3.29
_cell_length_c   7.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlGe2Mo
_chemical_formula_sum   'Tl1 Ge2 Mo1'
_cell_volume   83.05
_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
  Tl  Tl3  1  0.0  0.0  0.83  1.0
  Ge  Ge0  1  0.65  0.65  0.31  1.0
  Ge  Ge1  1  0.65  0.65  0.35  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0

data_TlGe2Mo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   7.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlGe2Mo
_chemical_formula_sum   'Tl2 Ge4 Mo2'
_cell_volume   166.1
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Tl  Tl0  2  0.0  0.0  0.83  1.0
  Ge  Ge1  2  0.15  0.5  0.31  1.0
  Ge  Ge2  2  0.15  0.5  0.35  1.0
  Mo  Mo3  2  0.0  0.0  0.0  1.0

Tl Ge Ge Mo
Tl Ge Ge Mo 0 3 o o + 1 2 o o o 