data_Sc2BP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21
_cell_length_b   3.21
_cell_length_c   7.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2BP
_chemical_formula_sum   'Sc2 B1 P1'
_cell_volume   67.59
_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  Sc2  1  0.0  0.0  0.44  1.0
  Sc  Sc3  1  0.72  0.0  0.92  1.0
  B  B0  1  0.0  0.0  0.25  1.0
  P  P1  1  0.72  0.0  0.29  1.0

data_Sc2BP
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   3.21
_cell_length_c   7.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2BP
_chemical_formula_sum   'Sc2 B1 P1'
_cell_volume   67.59
_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  0.0  0.0  0.44  1.0
  Sc  Sc1  1  0.72  0.0  0.92  1.0
  B  B2  1  0.0  0.0  0.25  1.0
  P  P3  1  0.72  0.0  0.29  1.0

Sc Sc B P