data_BeTl2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.0
_cell_length_b   9.0
_cell_length_c   9.0
_cell_angle_alpha   20.89
_cell_angle_beta   20.89
_cell_angle_gamma   20.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeTl2Ir
_chemical_formula_sum   'Be1 Tl2 Ir1'
_cell_volume   81.02
_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  0.67  1.0
  Tl  Tl2  1  0.0  0.0  0.96  1.0
  Tl  Tl3  1  0.0  0.0  0.25  1.0
  Ir  Ir1  1  0.0  0.0  0.08  1.0

data_BeTl2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.65
_cell_length_b   3.26
_cell_length_c   9.0
_cell_angle_alpha   90.0
_cell_angle_beta   102.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BeTl2Ir
_chemical_formula_sum   'Be2 Tl4 Ir2'
_cell_volume   162.03
_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
  Be  Be0  2  0.0  0.0  0.33  1.0
  Tl  Tl1  2  0.0  0.0  0.04  1.0
  Tl  Tl2  2  0.0  0.0  0.75  1.0
  Ir  Ir3  2  0.0  0.0  0.92  1.0

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