data_Be2CrIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.23
_cell_length_b   4.23
_cell_length_c   4.31
_cell_angle_alpha   106.42
_cell_angle_beta   106.42
_cell_angle_gamma   37.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2CrIr
_chemical_formula_sum   'Be2 Cr1 Ir1'
_cell_volume   44.71
_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  0.03  0.0  0.04  1.0
  Be  Be1  1  0.7  0.0  0.07  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.37  0.0  0.06  1.0

data_Be2CrIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.71
_cell_length_b   4.23
_cell_length_c   4.31
_cell_angle_alpha   106.42
_cell_angle_beta   90.0
_cell_angle_gamma   108.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2CrIr
_chemical_formula_sum   'Be2 Cr1 Ir1'
_cell_volume   44.71
_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  0.3  0.93  1.0
  Be  Be1  1  0.0  0.97  0.96  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.63  0.94  1.0

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