data_Ta2BeIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   5.14
_cell_angle_alpha   137.51
_cell_angle_beta   137.51
_cell_angle_gamma   61.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2BeIr
_chemical_formula_sum   'Ta2 Be1 Ir1'
_cell_volume   61.43
_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  0.42  1.0
  Ta  Ta3  1  0.0  0.86  0.21  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.86  0.0  0.21  1.0

data_Ta2BeIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.73
_cell_length_b   3.73
_cell_length_c   5.14
_cell_angle_alpha   111.25
_cell_angle_beta   111.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2BeIr
_chemical_formula_sum   'Ta2 Be1 Ir1'
_cell_volume   61.43
_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  0.58  0.0  0.58  1.0
  Ta  Ta1  1  0.66  0.86  0.66  1.0
  Be  Be2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.79  0.0  0.66  1.0

Ta Ta Be Ir