data_BeTcIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   5.15
_cell_angle_alpha   148.75
_cell_angle_beta   148.75
_cell_angle_gamma   44.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeTcIr
_chemical_formula_sum   'Be1 Tc1 Ir1'
_cell_volume   36.71
_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  0.48  1.0
  Tc  Tc2  1  0.0  0.0  0.25  1.0
  Ir  Ir1  1  0.0  0.0  0.33  1.0

data_BeTcIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.93
_cell_length_b   3.93
_cell_length_c   5.15
_cell_angle_alpha   90.0
_cell_angle_beta   112.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BeTcIr
_chemical_formula_sum   'Be2 Tc2 Ir2'
_cell_volume   73.43
_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  0.52  1.0
  Tc  Tc1  2  0.0  0.0  0.75  1.0
  Ir  Ir2  2  0.0  0.0  0.67  1.0

Be Tc Ir
Be Tc Ir 0 2 o o o 1 2 o o o 