data_CaTl2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91
_cell_length_b   5.91
_cell_length_c   5.91
_cell_angle_alpha   134.77
_cell_angle_beta   134.77
_cell_angle_gamma   65.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTl2Si
_chemical_formula_sum   'Ca1 Tl2 Si1'
_cell_volume   102.73
_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
  Ca  Ca0  1  0.0  0.0  0.96  1.0
  Tl  Tl2  1  0.27  0.0  0.48  1.0
  Tl  Tl3  1  0.0  0.27  0.48  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0

data_CaTl2Si
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.43
_cell_length_b   6.43
_cell_length_c   5.91
_cell_angle_alpha   90.0
_cell_angle_beta   122.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaTl2Si
_chemical_formula_sum   'Ca2 Tl4 Si2'
_cell_volume   205.46
_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
  Ca  Ca0  2  0.04  0.0  0.04  1.0
  Tl  Tl1  4  0.16  0.36  0.79  1.0
  Si  Si2  2  0.0  0.0  0.0  1.0

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