data_BaTl2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.99
_cell_length_b   3.99
_cell_length_c   7.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTl2Si
_chemical_formula_sum   'Ba1 Tl2 Si1'
_cell_volume   120.73
_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  0.71  0.0  0.66  1.0
  Tl  Tl2  1  0.71  0.0  0.21  1.0
  Tl  Tl3  1  0.0  0.0  0.1  1.0
  Si  Si1  1  0.0  0.0  0.44  1.0

data_BaTl2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.99
_cell_length_b   3.99
_cell_length_c   7.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTl2Si
_chemical_formula_sum   'Ba1 Tl2 Si1'
_cell_volume   120.73
_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  0.71  0.0  0.66  1.0
  Tl  Tl1  1  0.0  0.0  0.1  1.0
  Tl  Tl2  1  0.71  0.0  0.21  1.0
  Si  Si3  1  0.0  0.0  0.44  1.0

Ba Tl Tl Si