data_Mn2BeIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.62
_cell_length_b   5.62
_cell_length_c   5.62
_cell_angle_alpha   140.46
_cell_angle_beta   140.46
_cell_angle_gamma   57.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2BeIr2
_chemical_formula_sum   'Mn2 Be1 Ir2'
_cell_volume   71.25
_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
  Mn  Mn3  1  0.0  0.0  0.88  1.0
  Mn  Mn4  1  0.0  0.0  0.99  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.0  0.9  0.47  1.0
  Ir  Ir2  1  0.9  0.0  0.47  1.0

data_Mn2BeIr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   5.62
_cell_angle_alpha   90.0
_cell_angle_beta   118.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mn2BeIr2
_chemical_formula_sum   'Mn4 Be2 Ir4'
_cell_volume   142.51
_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
  Mn  Mn0  2  0.0  0.0  0.01  1.0
  Mn  Mn1  2  0.0  0.0  0.12  1.0
  Be  Be2  2  0.0  0.0  0.0  1.0
  Ir  Ir3  4  0.45  0.45  0.43  1.0

Mn Mn Be Ir Ir