data_BeTl2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.36
_cell_length_b   6.36
_cell_length_c   6.36
_cell_angle_alpha   150.72
_cell_angle_beta   141.69
_cell_angle_gamma   48.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeTl2Ni
_chemical_formula_sum   'Be1 Tl2 Ni1'
_cell_volume   77.71
_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  0.57  1.0
  Tl  Tl2  1  0.0  0.0  0.42  1.0
  Tl  Tl3  1  0.61  0.0  1.0  1.0
  Ni  Ni1  1  0.0  0.09  0.17  1.0

data_BeTl2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   4.17
_cell_length_c   6.36
_cell_angle_alpha   109.16
_cell_angle_beta   104.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeTl2Ni
_chemical_formula_sum   'Be1 Tl2 Ni1'
_cell_volume   77.71
_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  0.57  0.57  1.0
  Tl  Tl1  1  0.0  0.42  0.42  1.0
  Tl  Tl2  1  0.0  1.0  0.39  1.0
  Ni  Ni3  1  0.91  0.08  0.08  1.0

Be Tl Tl Ni
Be Tl Tl Ni 0 1 o o o 1 2 - o - 1 3 o o o 2 3 + o + 