data_BaTlAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.17
_cell_length_b   6.17
_cell_length_c   5.0
_cell_angle_alpha   95.12
_cell_angle_beta   95.12
_cell_angle_gamma   42.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTlAs2
_chemical_formula_sum   'Ba1 Tl1 As2'
_cell_volume   128.82
_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
  Ba  Ba2  1  0.37  0.0  0.64  1.0
  Tl  Tl3  1  0.51  0.0  0.89  1.0
  As  As0  1  0.55  0.0  0.15  1.0
  As  As1  1  0.08  0.0  0.77  1.0

data_BaTlAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.51
_cell_length_b   5.0
_cell_length_c   6.17
_cell_angle_alpha   95.12
_cell_angle_beta   111.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTlAs2
_chemical_formula_sum   'Ba1 Tl1 As2'
_cell_volume   128.82
_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
  Ba  Ba0  1  0.0  0.64  0.37  1.0
  Tl  Tl1  1  0.0  0.89  0.51  1.0
  As  As2  1  0.0  0.15  0.55  1.0
  As  As3  1  0.0  0.77  0.08  1.0

Ba Tl As As