data_TlCrSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.65
_cell_length_b   8.65
_cell_length_c   8.65
_cell_angle_alpha   20.66
_cell_angle_beta   20.66
_cell_angle_gamma   20.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCrSi2
_chemical_formula_sum   'Tl1 Cr1 Si2'
_cell_volume   70.48
_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  0.69  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Si  Si1  1  0.0  0.0  0.86  1.0
  Si  Si2  1  0.0  0.0  0.52  1.0

data_TlCrSi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.37
_cell_length_b   3.1
_cell_length_c   8.65
_cell_angle_alpha   90.0
_cell_angle_beta   101.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlCrSi2
_chemical_formula_sum   'Tl2 Cr2 Si4'
_cell_volume   140.95
_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  0.31  1.0
  Cr  Cr1  2  0.0  0.0  0.0  1.0
  Si  Si2  2  0.0  0.0  0.14  1.0
  Si  Si3  2  0.0  0.0  0.48  1.0

Tl Cr Si Si
Tl Cr Si Si 0 3 o o o 0 2 o o o 1 2 o o - 