data_BeAlAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.57
_cell_length_b   3.63
_cell_length_c   5.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeAlAs2
_chemical_formula_sum   'Be1 Al1 As2'
_cell_volume   66.86
_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  0.0  0.82  0.58  1.0
  As  As1  1  0.79  0.82  0.0  1.0
  As  As2  1  0.79  0.0  0.58  1.0

data_BeAlAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.57
_cell_length_b   3.63
_cell_length_c   5.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeAlAs2
_chemical_formula_sum   'Be1 Al1 As2'
_cell_volume   66.86
_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  0.82  0.58  1.0
  As  As2  1  0.79  0.0  0.58  1.0
  As  As3  1  0.79  0.82  -0.0  1.0

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