data_Sc2AsP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.58
_cell_length_b   4.58
_cell_length_c   3.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   99.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2AsP
_chemical_formula_sum   'Sc2 As1 P1'
_cell_volume   72.7
_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  0.47  0.25  0.76  1.0
  Sc  Sc3  1  0.47  0.75  0.76  1.0
  As  As0  1  0.95  0.0  0.0  1.0
  P  P1  1  0.0  0.0  0.0  1.0

data_Sc2AsP
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.51
_cell_length_b   4.58
_cell_length_c   4.58
_cell_angle_alpha   99.88
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2AsP
_chemical_formula_sum   'Sc2 As1 P1'
_cell_volume   72.7
_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  0.76  0.47  0.25  1.0
  Sc  Sc1  1  0.76  0.47  0.75  1.0
  As  As2  1  0.0  0.95  0.0  1.0
  P  P3  1  0.0  0.0  0.0  1.0

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