data_BaTl2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.93
_cell_length_b   6.93
_cell_length_c   3.61
_cell_angle_alpha   103.23
_cell_angle_beta   103.23
_cell_angle_gamma   123.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTl2Si
_chemical_formula_sum   'Ba1 Tl2 Si1'
_cell_volume   126.27
_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
  Ba  Ba0  1  0.27  0.0  0.0  1.0
  Tl  Tl2  1  0.76  0.05  0.58  1.0
  Tl  Tl3  1  0.76  0.95  0.58  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0

data_BaTl2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.61
_cell_length_b   5.74
_cell_length_c   6.93
_cell_angle_alpha   113.22
_cell_angle_beta   103.23
_cell_angle_gamma   94.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTl2Si
_chemical_formula_sum   'Ba1 Tl2 Si1'
_cell_volume   126.27
_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
  Ba  Ba0  1  -0.0  0.0  0.27  1.0
  Tl  Tl1  1  0.53  0.95  0.71  1.0
  Tl  Tl2  1  0.63  0.05  0.82  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

Ba Tl Tl Si