data_Sc2PBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   5.12
_cell_angle_alpha   135.63
_cell_angle_beta   111.01
_cell_angle_gamma   85.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2PBr
_chemical_formula_sum   'Sc2 P1 Br1'
_cell_volume   84.03
_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  Sc2  1  0.0  0.9  0.07  1.0
  Sc  Sc3  1  0.93  0.0  0.68  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.75  1.0

data_Sc2PBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.87
_cell_length_b   5.12
_cell_length_c   5.12
_cell_angle_alpha   68.99
_cell_angle_beta   67.81
_cell_angle_gamma   67.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2PBr
_chemical_formula_sum   'Sc2 P1 Br1'
_cell_volume   84.03
_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  0.07  -0.0  0.83  1.0
  Sc  Sc1  1  0.75  0.93  0.32  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.75  0.0  0.25  1.0

Sc Sc P Br