data_Ta2PbBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   5.33
_cell_angle_alpha   131.09
_cell_angle_beta   131.09
_cell_angle_gamma   71.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2PbBr
_chemical_formula_sum   'Ta2 Pb1 Br1'
_cell_volume   83.98
_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
  Ta  Ta2  1  0.0  0.0  0.32  1.0
  Ta  Ta3  1  0.0  0.21  0.16  1.0
  Pb  Pb1  1  0.21  0.0  0.16  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Ta2PbBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   5.33
_cell_angle_alpha   114.46
_cell_angle_beta   114.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2PbBr
_chemical_formula_sum   'Ta2 Pb1 Br1'
_cell_volume   83.98
_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
  Ta  Ta0  1  0.32  0.32  0.32  1.0
  Ta  Ta1  1  0.95  0.16  0.95  1.0
  Pb  Pb2  1  0.16  0.95  0.95  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Ta Ta Pb Br
Ta Ta Pb Br 0 1 o o o 0 3 o o o 0 2 o o o 1 3 o o o 2 3 o o o 