data_TlZnAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.74
_cell_length_b   4.74
_cell_length_c   6.19
_cell_angle_alpha   107.0
_cell_angle_beta   107.0
_cell_angle_gamma   46.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlZnAs2
_chemical_formula_sum   'Tl1 Zn1 As2'
_cell_volume   95.11
_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  Tl2  1  0.42  0.0  0.83  1.0
  Zn  Zn3  1  0.06  0.0  0.98  1.0
  As  As0  1  0.67  0.0  0.05  1.0
  As  As1  1  0.71  0.0  0.95  1.0

data_TlZnAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.72
_cell_length_b   4.74
_cell_length_c   6.19
_cell_angle_alpha   107.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlZnAs2
_chemical_formula_sum   'Tl1 Zn1 As2'
_cell_volume   95.11
_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  0.0  0.58  0.17  1.0
  Zn  Zn1  1  0.0  0.94  0.02  1.0
  As  As2  1  0.0  0.29  0.05  1.0
  As  As3  1  0.0  0.33  0.95  1.0

Tl Zn As As
Tl Zn As As 0 2 o o + 0 3 o o o 1 3 - o o 2 3 o o - 