data_TlMoSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.88
_cell_length_b   5.88
_cell_length_c   6.15
_cell_angle_alpha   120.52
_cell_angle_beta   120.52
_cell_angle_gamma   32.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlMoSe2
_chemical_formula_sum   'Tl1 Mo1 Se2'
_cell_volume   96.74
_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  0.77  0.0  0.39  1.0
  Mo  Mo0  1  0.96  0.0  0.79  1.0
  Se  Se1  1  0.5  0.0  0.73  1.0
  Se  Se2  1  0.87  0.0  0.14  1.0

data_TlMoSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   5.88
_cell_length_c   5.97
_cell_angle_alpha   62.55
_cell_angle_beta   74.07
_cell_angle_gamma   73.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlMoSe2
_chemical_formula_sum   'Tl1 Mo1 Se2'
_cell_volume   96.74
_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  Tl0  1  0.0  0.38  0.39  1.0
  Mo  Mo1  1  0.0  0.17  0.79  1.0
  Se  Se2  1  0.0  0.72  0.14  1.0
  Se  Se3  1  0.0  0.77  0.73  1.0

Tl Mo Se Se