data_TiBeP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.09
_cell_length_b   6.09
_cell_length_c   6.09
_cell_angle_alpha   32.31
_cell_angle_beta   32.31
_cell_angle_gamma   32.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBeP2
_chemical_formula_sum   'Ti1 Be1 P2'
_cell_volume   57.33
_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
  Ti  Ti3  1  0.0  0.0  0.65  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  P  P1  1  0.0  0.0  0.45  1.0
  P  P2  1  0.0  0.0  0.85  1.0

data_TiBeP2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.87
_cell_length_b   3.39
_cell_length_c   6.09
_cell_angle_alpha   90.0
_cell_angle_beta   108.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiBeP2
_chemical_formula_sum   'Ti2 Be2 P4'
_cell_volume   114.66
_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
  Ti  Ti0  2  -0.0  0.0  0.35  1.0
  Be  Be1  2  0.0  0.0  0.0  1.0
  P  P2  2  -0.0  0.0  0.55  1.0
  P  P3  2  -0.0  0.0  0.15  1.0

Ti Be P P