data_BeTlFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.89
_cell_length_b   3.89
_cell_length_c   5.04
_cell_angle_alpha   111.68
_cell_angle_beta   111.68
_cell_angle_gamma   59.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeTlFe2
_chemical_formula_sum   'Be1 Tl1 Fe2'
_cell_volume   59.13
_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  Tl3  1  0.31  0.0  0.28  1.0
  Fe  Fe1  1  0.51  0.0  0.48  1.0
  Fe  Fe2  1  0.11  0.0  0.09  1.0

data_BeTlFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.83
_cell_length_b   3.89
_cell_length_c   5.04
_cell_angle_alpha   111.68
_cell_angle_beta   90.0
_cell_angle_gamma   119.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeTlFe2
_chemical_formula_sum   'Be1 Tl1 Fe2'
_cell_volume   59.13
_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  0.0  0.69  0.72  1.0
  Fe  Fe2  1  0.0  0.49  0.52  1.0
  Fe  Fe3  1  0.0  0.89  0.91  1.0

Be Tl Fe Fe
Be Tl Fe Fe 0 3 o o o 1 3 o o o 1 2 o o o 