data_ScBe2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.18
_cell_length_b   4.18
_cell_length_c   4.18
_cell_angle_alpha   121.81
_cell_angle_beta   121.81
_cell_angle_gamma   86.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScBe2Ir
_chemical_formula_sum   'Sc1 Be2 Ir1'
_cell_volume   50.02
_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
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Be  Be0  1  0.0  0.03  0.52  1.0
  Be  Be1  1  0.03  0.0  0.52  1.0
  Ir  Ir2  1  0.0  0.0  0.03  1.0

data_ScBe2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.74
_cell_length_b   5.74
_cell_length_c   4.18
_cell_angle_alpha   90.0
_cell_angle_beta   133.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScBe2Ir
_chemical_formula_sum   'Sc2 Be4 Ir2'
_cell_volume   100.03
_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
  Sc  Sc0  2  0.0  0.0  0.0  1.0
  Be  Be1  4  0.5  0.02  0.51  1.0
  Ir  Ir2  2  0.47  0.5  0.97  1.0

Sc Be Be Ir