data_TlAg2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.1
_cell_length_b   9.1
_cell_length_c   9.1
_cell_angle_alpha   21.01
_cell_angle_beta   21.01
_cell_angle_gamma   21.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlAg2As
_chemical_formula_sum   'Tl1 Ag2 As1'
_cell_volume   84.91
_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  0.35  1.0
  Ag  Ag0  1  0.0  0.0  0.81  1.0
  Ag  Ag1  1  0.0  0.0  0.89  1.0
  As  As2  1  0.0  0.0  0.0  1.0

data_TlAg2As
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.75
_cell_length_b   3.32
_cell_length_c   9.1
_cell_angle_alpha   90.0
_cell_angle_beta   102.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlAg2As
_chemical_formula_sum   'Tl2 Ag4 As2'
_cell_volume   169.82
_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  0.65  1.0
  Ag  Ag1  2  0.0  0.0  0.11  1.0
  Ag  Ag2  2  0.0  0.0  0.19  1.0
  As  As3  2  0.0  0.0  0.0  1.0

Tl Ag Ag As