data_TlCuSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.57
_cell_length_b   6.57
_cell_length_c   6.57
_cell_angle_alpha   34.11
_cell_angle_beta   34.11
_cell_angle_gamma   34.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCuSi2
_chemical_formula_sum   'Tl1 Cu1 Si2'
_cell_volume   79.66
_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  Tl3  1  0.0  0.0  0.45  1.0
  Cu  Cu0  1  0.0  0.0  0.17  1.0
  Si  Si1  1  0.0  0.0  0.47  1.0
  Si  Si2  1  0.0  0.0  0.26  1.0

data_TlCuSi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.68
_cell_length_b   3.86
_cell_length_c   6.57
_cell_angle_alpha   90.0
_cell_angle_beta   109.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlCuSi2
_chemical_formula_sum   'Tl2 Cu2 Si4'
_cell_volume   159.33
_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  0.55  1.0
  Si  Si1  2  0.0  0.0  0.74  1.0
  Cu  Cu2  2  0.0  0.0  0.83  1.0
  Si  Si3  2  0.0  0.0  0.53  1.0

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