data_ScBeP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   140.0
_cell_angle_beta   140.0
_cell_angle_gamma   57.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScBeP2
_chemical_formula_sum   'Sc1 Be1 P2'
_cell_volume   58.03
_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
  Sc  Sc3  1  0.0  0.78  0.28  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  P  P1  1  0.78  0.0  0.28  1.0
  P  P2  1  0.0  0.0  0.56  1.0

data_ScBeP2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.57
_cell_length_b   3.57
_cell_length_c   5.21
_cell_angle_alpha   110.0
_cell_angle_beta   110.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScBeP2
_chemical_formula_sum   'Sc1 Be1 P2'
_cell_volume   58.03
_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
  Sc  Sc0  1  0.5  0.78  0.5  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  P  P2  1  0.44  0.0  0.44  1.0
  P  P3  1  0.72  0.0  0.5  1.0

Sc Be P P
Sc Be P P 0 3 o + o 0 2 - + o 0 1 o + o 1 2 - o o 1 3 o o - 2 3 + o o 