data_Tl2CuSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.61
_cell_length_b   8.61
_cell_length_c   8.61
_cell_angle_alpha   24.02
_cell_angle_beta   24.02
_cell_angle_gamma   24.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2CuSi
_chemical_formula_sum   'Tl2 Cu1 Si1'
_cell_volume   92.99
_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
  Tl  Tl2  1  0.0  0.0  0.73  1.0
  Tl  Tl3  1  0.0  0.0  0.22  1.0
  Cu  Cu0  1  0.0  0.0  0.01  1.0
  Si  Si1  1  0.0  0.0  0.74  1.0

data_Tl2CuSi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.21
_cell_length_b   3.58
_cell_length_c   8.61
_cell_angle_alpha   90.0
_cell_angle_beta   103.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Tl2CuSi
_chemical_formula_sum   'Tl4 Cu2 Si2'
_cell_volume   185.97
_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
  Tl  Tl0  2  -0.0  0.0  0.27  1.0
  Tl  Tl1  2  0.0  0.0  0.78  1.0
  Si  Si2  2  -0.0  0.0  0.26  1.0
  Cu  Cu3  2  0.0  0.0  0.99  1.0

Tl Tl Cu Si
Tl Tl Cu Si 0 3 o o o 1 2 o o o 