data_TlMoSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.6
_cell_length_b   3.51
_cell_length_c   7.71
_cell_angle_alpha   90.0
_cell_angle_beta   95.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlMoSe2
_chemical_formula_sum   'Tl1 Mo1 Se2'
_cell_volume   97.11
_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  0.46  0.0  0.84  1.0
  Mo  Mo0  1  0.0  0.0  0.0  1.0
  Se  Se1  1  0.36  0.76  0.77  1.0
  Se  Se2  1  0.55  0.76  0.91  1.0

data_TlMoSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.51
_cell_length_b   3.6
_cell_length_c   7.71
_cell_angle_alpha   95.15
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlMoSe2
_chemical_formula_sum   'Tl1 Mo1 Se2'
_cell_volume   97.11
_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  0.54  0.16  1.0
  Mo  Mo1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.24  0.45  0.09  1.0
  Se  Se3  1  0.24  0.64  0.23  1.0

Tl Mo Se Se