data_BaTlAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.78
_cell_length_b   5.78
_cell_length_c   5.78
_cell_angle_alpha   131.88
_cell_angle_beta   131.88
_cell_angle_gamma   70.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTlAs
_chemical_formula_sum   'Ba1 Tl1 As1'
_cell_volume   104.64
_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  0.0  0.0  0.25  1.0
  Tl  Tl2  1  0.0  0.0  0.03  1.0
  As  As0  1  0.0  0.0  0.16  1.0

data_BaTlAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.66
_cell_length_b   6.66
_cell_length_c   5.78
_cell_angle_alpha   90.0
_cell_angle_beta   125.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaTlAs
_chemical_formula_sum   'Ba2 Tl2 As2'
_cell_volume   209.28
_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  0.0  0.0  0.25  1.0
  Tl  Tl1  2  0.0  0.0  0.03  1.0
  As  As2  2  0.0  0.0  0.16  1.0

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