data_BaTlAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.66
_cell_length_b   6.47
_cell_length_c   4.04
_cell_angle_alpha   74.57
_cell_angle_beta   69.59
_cell_angle_gamma   35.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTlAs
_chemical_formula_sum   'Ba1 Tl1 As1'
_cell_volume   95.64
_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  Ba1  1  0.64  0.06  0.73  1.0
  Tl  Tl2  1  0.64  0.06  0.28  1.0
  As  As0  1  0.64  0.06  0.64  1.0

data_BaTlAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.28
_cell_length_b   11.83
_cell_length_c   4.04
_cell_angle_alpha   90.0
_cell_angle_beta   130.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaTlAs
_chemical_formula_sum   'Ba2 Tl2 As2'
_cell_volume   191.29
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.23  0.5  0.37  1.0
  Tl  Tl1  2  0.28  0.0  0.92  1.0
  As  As2  2  0.14  0.5  0.28  1.0

Ba Tl As
Ba Tl As 0 2 o o o 1 2 o o o 