data_BeAlP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.61
_cell_length_b   8.61
_cell_length_c   8.61
_cell_angle_alpha   18.6
_cell_angle_beta   18.6
_cell_angle_gamma   18.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeAlP2
_chemical_formula_sum   'Be1 Al1 P2'
_cell_volume   56.68
_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  0.68  1.0
  P  P2  1  0.0  0.0  0.59  1.0
  P  P3  1  0.0  0.0  0.78  1.0

data_BeAlP2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.82
_cell_length_b   2.78
_cell_length_c   8.61
_cell_angle_alpha   90.0
_cell_angle_beta   100.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BeAlP2
_chemical_formula_sum   'Be2 Al2 P4'
_cell_volume   113.36
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Al  Al1  2  0.0  0.0  0.32  1.0
  P  P2  2  0.0  0.0  0.22  1.0
  P  P3  2  0.0  0.0  0.41  1.0

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