data_Be2GeIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.0
_cell_length_b   3.86
_cell_length_c   3.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2GeIr
_chemical_formula_sum   'Be2 Ge1 Ir1'
_cell_volume   45.79
_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  0.93  0.98  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Ge  Ge2  1  0.5  0.0  0.98  1.0
  Ir  Ir3  1  0.5  0.93  0.0  1.0

data_Be2GeIr
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.86
_cell_length_b   3.0
_cell_length_c   3.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Be2GeIr
_chemical_formula_sum   'Be2 Ge1 Ir1'
_cell_volume   45.79
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Be  Be1  1  0.93  0.0  0.98  1.0
  Ge  Ge2  1  0.0  0.5  0.98  1.0
  Ir  Ir3  1  0.93  0.5  -0.0  1.0

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