data_CaTl2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.57
_cell_length_b   6.57
_cell_length_c   3.54
_cell_angle_alpha   105.28
_cell_angle_beta   105.28
_cell_angle_gamma   122.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTl2Si
_chemical_formula_sum   'Ca1 Tl2 Si1'
_cell_volume   108.44
_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
  Ca  Ca0  1  0.18  0.0  0.0  1.0
  Tl  Tl2  1  0.63  0.87  0.48  1.0
  Tl  Tl3  1  0.63  0.13  0.48  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0

data_CaTl2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.54
_cell_length_b   5.34
_cell_length_c   6.57
_cell_angle_alpha   113.76
_cell_angle_beta   105.28
_cell_angle_gamma   90.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTl2Si
_chemical_formula_sum   'Ca1 Tl2 Si1'
_cell_volume   108.44
_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
  Ca  Ca0  1  -0.0  0.0  0.18  1.0
  Tl  Tl1  1  0.36  0.87  0.5  1.0
  Tl  Tl2  1  0.61  0.13  0.76  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

Ca Tl Tl Si
Ca Tl Tl Si 0 3 o o o 1 2 o + o 