data_BeTl2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51
_cell_length_b   5.51
_cell_length_c   5.51
_cell_angle_alpha   125.38
_cell_angle_beta   125.38
_cell_angle_gamma   80.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeTl2Bi
_chemical_formula_sum   'Be1 Tl2 Bi1'
_cell_volume   107.05
_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
  Be  Be0  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.0  0.0  0.19  1.0
  Tl  Tl3  1  0.0  0.53  0.1  1.0
  Bi  Bi1  1  0.53  0.0  0.1  1.0

data_BeTl2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   5.51
_cell_angle_alpha   117.31
_cell_angle_beta   117.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeTl2Bi
_chemical_formula_sum   'Be1 Tl2 Bi1'
_cell_volume   107.05
_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
  Be  Be0  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.43  0.53  0.43  1.0
  Tl  Tl2  1  0.81  0.0  0.81  1.0
  Bi  Bi3  1  0.9  0.0  0.43  1.0

Be Tl Tl Bi
Be Tl Tl Bi 0 1 o o o 0 2 o o o 0 3 o o o 1 2 o - o 1 3 - o o 