data_LiTlAg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   131.8
_cell_angle_beta   131.8
_cell_angle_gamma   70.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTlAg2
_chemical_formula_sum   'Li1 Tl1 Ag2'
_cell_volume   77.52
_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
  Li  Li2  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.0  0.0  0.26  1.0
  Ag  Ag0  1  0.0  0.13  0.13  1.0
  Ag  Ag1  1  0.13  0.0  0.13  1.0

data_LiTlAg2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.03
_cell_length_b   6.03
_cell_length_c   5.22
_cell_angle_alpha   90.0
_cell_angle_beta   125.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiTlAg2
_chemical_formula_sum   'Li2 Tl2 Ag4'
_cell_volume   155.04
_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
  Li  Li0  2  0.0  0.0  0.0  1.0
  Tl  Tl1  2  0.24  0.5  0.74  1.0
  Ag  Ag2  4  0.43  0.43  0.0  1.0

Li Tl Ag Ag
Li Tl Ag Ag 0 2 o o o 0 3 o o o 0 1 o o o 1 2 o o o 1 3 o o o 