data_BeTcIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   4.99
_cell_angle_alpha   147.36
_cell_angle_beta   128.7
_cell_angle_gamma   62.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeTcIr2
_chemical_formula_sum   'Be1 Tc1 Ir2'
_cell_volume   51.7
_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  0.45  1.0
  Tc  Tc3  1  0.0  0.16  0.25  1.0
  Ir  Ir1  1  0.0  0.16  0.98  1.0
  Ir  Ir2  1  0.0  0.0  0.14  1.0

data_BeTcIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.8
_cell_length_b   4.32
_cell_length_c   4.99
_cell_angle_alpha   115.65
_cell_angle_beta   106.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeTcIr2
_chemical_formula_sum   'Be1 Tc1 Ir2'
_cell_volume   51.7
_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  0.55  0.55  0.55  1.0
  Tc  Tc1  1  0.75  0.91  0.91  1.0
  Ir  Ir2  1  0.02  0.18  0.18  1.0
  Ir  Ir3  1  0.86  0.86  0.86  1.0

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