data_Ba2TlP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.12
_cell_length_b   4.12
_cell_length_c   9.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TlP
_chemical_formula_sum   'Ba2 Tl1 P1'
_cell_volume   156.76
_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  0.0  0.79  1.0
  Ba  Ba1  1  0.83  0.0  0.05  1.0
  Tl  Tl3  1  0.83  0.0  0.84  1.0
  P  P2  1  0.0  0.0  0.18  1.0

data_Ba2TlP
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.12
_cell_length_b   4.12
_cell_length_c   9.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TlP
_chemical_formula_sum   'Ba2 Tl1 P1'
_cell_volume   156.76
_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  0.0  0.79  1.0
  Ba  Ba1  1  0.83  0.0  0.05  1.0
  Tl  Tl2  1  0.83  0.0  0.84  1.0
  P  P3  1  0.0  0.0  0.18  1.0

Ba Ba Tl P
Ba Ba Tl P 0 2 - o o 1 3 + o o 