data_Be2CrIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.01
_cell_length_b   4.01
_cell_length_c   4.01
_cell_angle_alpha   122.09
_cell_angle_beta   122.09
_cell_angle_gamma   86.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2CrIr
_chemical_formula_sum   'Be2 Cr1 Ir1'
_cell_volume   43.93
_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
  Be  Be1  1  0.94  0.0  0.46  1.0
  Cr  Cr2  1  0.0  0.0  0.92  1.0
  Ir  Ir3  1  0.0  0.94  0.46  1.0

data_Be2CrIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.88
_cell_length_b   3.88
_cell_length_c   4.01
_cell_angle_alpha   118.95
_cell_angle_beta   118.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2CrIr
_chemical_formula_sum   'Be2 Cr1 Ir1'
_cell_volume   43.93
_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
  Be  Be1  1  0.46  0.52  0.52  1.0
  Cr  Cr2  1  0.92  0.92  0.92  1.0
  Ir  Ir3  1  0.52  0.46  0.52  1.0

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