data_TlMo2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.03
_cell_length_b   3.37
_cell_length_c   6.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlMo2Cl
_chemical_formula_sum   'Tl1 Mo2 Cl1'
_cell_volume   69.4
_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  0.4  1.0
  Mo  Mo1  1  0.51  0.69  0.38  1.0
  Mo  Mo2  1  0.51  0.69  0.42  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_TlMo2Cl
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.37
_cell_length_b   3.03
_cell_length_c   6.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   TlMo2Cl
_chemical_formula_sum   'Tl1 Mo2 Cl1'
_cell_volume   69.4
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  Tl0  1  0.0  0.0  0.4  1.0
  Mo  Mo1  1  0.69  0.5  0.38  1.0
  Mo  Mo2  1  0.69  0.5  0.42  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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