data_Be2CrIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   2.59
_cell_angle_alpha   101.44
_cell_angle_beta   101.44
_cell_angle_gamma   112.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2CrIr
_chemical_formula_sum   'Be2 Cr1 Ir1'
_cell_volume   44.39
_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  0.77  0.14  0.21  1.0
  Be  Be1  1  0.77  0.86  0.21  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.47  0.0  0.0  1.0

data_Be2CrIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.59
_cell_length_b   4.46
_cell_length_c   4.46
_cell_angle_alpha   112.78
_cell_angle_beta   101.44
_cell_angle_gamma   101.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2CrIr
_chemical_formula_sum   'Be2 Cr1 Ir1'
_cell_volume   44.39
_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  0.21  0.77  0.14  1.0
  Be  Be1  1  0.21  0.77  0.86  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.47  0.0  1.0

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