data_TaTl2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.51
_cell_length_b   3.51
_cell_length_c   7.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTl2Si
_chemical_formula_sum   'Ta1 Tl2 Si1'
_cell_volume   92.56
_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
  Ta  Ta1  1  0.75  0.75  0.09  1.0
  Tl  Tl2  1  0.0  0.0  0.29  1.0
  Tl  Tl3  1  0.75  0.75  0.05  1.0
  Si  Si0  1  0.0  0.0  0.39  1.0

data_TaTl2Si
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   7.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaTl2Si
_chemical_formula_sum   'Ta2 Tl4 Si2'
_cell_volume   185.12
_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
  Ta  Ta0  2  0.25  0.5  0.09  1.0
  Tl  Tl1  2  0.0  0.0  0.29  1.0
  Tl  Tl2  2  0.25  0.5  0.05  1.0
  Si  Si3  2  0.0  0.0  0.39  1.0

Ta Tl Tl Si
Ta Tl Tl Si 0 2 o o o 1 3 o o o 