data_HfTlAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.56
_cell_length_b   7.56
_cell_length_c   3.8
_cell_angle_alpha   95.64
_cell_angle_beta   95.64
_cell_angle_gamma   27.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTlAs2
_chemical_formula_sum   'Hf1 Tl1 As2'
_cell_volume   100.57
_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
  Hf  Hf2  1  0.77  0.0  0.1  1.0
  Tl  Tl3  1  0.49  0.0  0.88  1.0
  As  As0  1  0.48  0.0  0.11  1.0
  As  As1  1  0.36  0.0  0.59  1.0

data_HfTlAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.63
_cell_length_b   3.8
_cell_length_c   7.56
_cell_angle_alpha   95.64
_cell_angle_beta   103.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTlAs2
_chemical_formula_sum   'Hf1 Tl1 As2'
_cell_volume   100.57
_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
  Hf  Hf0  1  0.0  0.1  0.77  1.0
  Tl  Tl1  1  0.0  0.88  0.49  1.0
  As  As2  1  0.0  0.11  0.48  1.0
  As  As3  1  0.0  0.59  0.36  1.0

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