data_SrBe2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   4.63
_cell_angle_alpha   125.65
_cell_angle_beta   125.65
_cell_angle_gamma   80.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrBe2Ir
_chemical_formula_sum   'Sr1 Be2 Ir1'
_cell_volume   63.19
_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
  Sr  Sr3  1  0.0  0.0  0.0  1.0
  Be  Be0  1  0.11  0.0  0.77  1.0
  Be  Be1  1  0.0  0.11  0.77  1.0
  Ir  Ir2  1  0.0  0.0  0.53  1.0

data_SrBe2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.98
_cell_length_b   5.98
_cell_length_c   4.63
_cell_angle_alpha   90.0
_cell_angle_beta   130.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SrBe2Ir
_chemical_formula_sum   'Sr2 Be4 Ir2'
_cell_volume   126.37
_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
  Sr  Sr0  2  0.0  0.0  0.0  1.0
  Be  Be1  4  0.44  0.44  0.65  1.0
  Ir  Ir2  2  0.0  0.0  0.53  1.0

Sr Be Be Ir
Sr Be Be Ir 0 2 o o - 0 1 o o - 1 2 o o o 1 3 o o o 2 3 o o o 