data_MgBeIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.92
_cell_length_b   2.92
_cell_length_c   6.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBeIr2
_chemical_formula_sum   'Mg1 Be1 Ir2'
_cell_volume   54.72
_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
  Mg  Mg3  1  0.46  0.46  0.3  1.0
  Be  Be0  1  0.0  0.0  0.11  1.0
  Ir  Ir1  1  0.46  0.46  0.11  1.0
  Ir  Ir2  1  0.0  0.0  0.57  1.0

data_MgBeIr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.12
_cell_length_b   4.12
_cell_length_c   6.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgBeIr2
_chemical_formula_sum   'Mg2 Be2 Ir4'
_cell_volume   109.45
_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
  Mg  Mg0  2  0.46  0.0  0.3  1.0
  Be  Be1  2  0.0  0.0  0.11  1.0
  Ir  Ir2  2  0.0  0.0  0.57  1.0
  Ir  Ir3  2  0.46  0.0  0.11  1.0

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