data_TlZnAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.22
_cell_length_b   4.22
_cell_length_c   5.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlZnAs
_chemical_formula_sum   'Tl1 Zn1 As1'
_cell_volume   77.35
_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  Tl1  1  0.11  0.22  0.67  1.0
  Zn  Zn2  1  0.0  0.0  0.25  1.0
  As  As0  1  1.0  0.44  0.11  1.0

data_TlZnAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.22
_cell_length_b   4.22
_cell_length_c   5.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlZnAs
_chemical_formula_sum   'Tl1 Zn1 As1'
_cell_volume   77.35
_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  Tl0  1  0.11  0.22  0.67  1.0
  Zn  Zn1  1  0.0  0.0  0.25  1.0
  As  As2  1  1.0  0.44  0.11  1.0

Tl Zn As
Tl Zn As 0 1 o o o 0 2 - o + 1 2 - o o 