data_NaTlMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.23
_cell_length_b   3.23
_cell_length_c   8.29
_cell_angle_alpha   90.0
_cell_angle_beta   91.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTlMo2
_chemical_formula_sum   'Na1 Tl1 Mo2'
_cell_volume   86.57
_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
  Na  Na2  1  0.96  0.0  0.28  1.0
  Tl  Tl3  1  0.59  0.62  0.81  1.0
  Mo  Mo0  1  0.98  0.0  0.93  1.0
  Mo  Mo1  1  0.55  0.62  0.7  1.0

data_NaTlMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   3.23
_cell_length_c   8.29
_cell_angle_alpha   91.08
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTlMo2
_chemical_formula_sum   'Na1 Tl1 Mo2'
_cell_volume   86.57
_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
  Na  Na0  1  0.0  0.04  0.72  1.0
  Tl  Tl1  1  0.38  0.41  0.19  1.0
  Mo  Mo2  1  0.0  0.02  0.07  1.0
  Mo  Mo3  1  0.38  0.45  0.3  1.0

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