data_BeIr2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.27
_cell_length_b   4.27
_cell_length_c   2.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeIr2Cl
_chemical_formula_sum   'Be1 Ir2 Cl1'
_cell_volume   52.99
_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  0.0  0.0  1.0
  Ir  Ir2  1  0.48  0.46  0.45  1.0
  Ir  Ir3  1  0.48  0.54  0.45  1.0
  Cl  Cl1  1  0.96  0.0  0.0  1.0

data_BeIr2Cl
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.91
_cell_length_b   4.27
_cell_length_c   4.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   BeIr2Cl
_chemical_formula_sum   'Be1 Ir2 Cl1'
_cell_volume   53.03
_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
  Ir  Ir1  2  0.45  0.46  0.48  1.0
  Cl  Cl2  1  -0.0  0.0  0.96  1.0

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