data_BeAlCr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   4.66
_cell_angle_alpha   142.26
_cell_angle_beta   131.54
_cell_angle_gamma   63.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeAlCr2
_chemical_formula_sum   'Be1 Al1 Cr2'
_cell_volume   45.79
_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  Be1  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.0  0.0  0.97  1.0
  Cr  Cr2  1  0.51  0.0  0.93  1.0
  Cr  Cr3  1  0.0  0.91  0.04  1.0

data_BeAlCr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   3.82
_cell_length_c   4.66
_cell_angle_alpha   114.23
_cell_angle_beta   108.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeAlCr2
_chemical_formula_sum   'Be1 Al1 Cr2'
_cell_volume   45.79
_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
  Al  Al1  1  0.03  0.03  0.03  1.0
  Cr  Cr2  1  0.58  0.07  0.58  1.0
  Cr  Cr3  1  0.96  0.87  0.87  1.0

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