data_BeAlAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   3.9
_cell_angle_alpha   105.45
_cell_angle_beta   105.45
_cell_angle_gamma   104.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeAlAs2
_chemical_formula_sum   'Be1 Al1 As2'
_cell_volume   68.41
_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  Be3  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.75  0.0  0.0  1.0
  As  As1  1  0.53  0.23  0.76  1.0
  As  As2  1  0.53  0.77  0.76  1.0

data_BeAlAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.9
_cell_length_b   4.48
_cell_length_c   4.48
_cell_angle_alpha   104.18
_cell_angle_beta   105.45
_cell_angle_gamma   105.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeAlAs2
_chemical_formula_sum   'Be1 Al1 As2'
_cell_volume   68.41
_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  -0.0  0.75  0.0  1.0
  As  As2  1  0.76  0.53  0.23  1.0
  As  As3  1  0.76  0.53  0.77  1.0

Be Al As As
Be Al As As 0 1 - o o 1 3 o - - 1 2 o o - 2 3 o - o 