data_ZrTl2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   6.02
_cell_angle_alpha   95.62
_cell_angle_beta   95.62
_cell_angle_gamma   35.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTl2As
_chemical_formula_sum   'Zr1 Tl2 As1'
_cell_volume   98.97
_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
  Zr  Zr3  1  0.73  0.0  0.63  1.0
  Tl  Tl1  1  0.4  0.0  0.9  1.0
  Tl  Tl2  1  0.04  0.0  0.46  1.0
  As  As0  1  0.55  0.0  0.98  1.0

data_ZrTl2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   5.35
_cell_length_c   6.02
_cell_angle_alpha   95.62
_cell_angle_beta   90.0
_cell_angle_gamma   107.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTl2As
_chemical_formula_sum   'Zr1 Tl2 As1'
_cell_volume   98.97
_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
  Zr  Zr0  1  0.0  0.27  0.37  1.0
  Tl  Tl1  1  0.0  0.6  0.1  1.0
  Tl  Tl2  1  0.0  0.96  0.54  1.0
  As  As3  1  0.0  0.45  0.02  1.0

Zr Tl Tl As