data_ScBeP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.04
_cell_length_b   4.04
_cell_length_c   3.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScBeP2
_chemical_formula_sum   'Sc1 Be1 P2'
_cell_volume   57.3
_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  0.83  0.0  0.0  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  P  P1  1  0.41  0.56  0.75  1.0
  P  P2  1  0.41  0.44  0.75  1.0

data_ScBeP2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.51
_cell_length_b   4.04
_cell_length_c   4.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   ScBeP2
_chemical_formula_sum   'Sc1 Be1 P2'
_cell_volume   57.31
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.0  0.0  0.83  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  P  P2  2  0.75  0.44  0.41  1.0

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