data_NaTlSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.73
_cell_length_b   5.73
_cell_length_c   3.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTlSi2
_chemical_formula_sum   'Na1 Tl1 Si2'
_cell_volume   85.51
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.86  0.0  0.0  1.0
  Si  Si1  1  0.43  0.48  0.51  1.0
  Si  Si2  1  0.43  0.52  0.51  1.0

data_NaTlSi2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.72
_cell_length_b   3.01
_cell_length_c   5.73
_cell_angle_alpha   90.0
_cell_angle_beta   119.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   NaTlSi2
_chemical_formula_sum   'Na1 Tl1 Si2'
_cell_volume   85.51
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.0  0.0  0.14  1.0
  Si  Si2  1  0.48  0.5  0.05  1.0
  Si  Si3  1  0.52  0.5  0.09  1.0

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