data_ScAg(PSe3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.49
_cell_length_b   6.49
_cell_length_c   27.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAg(PSe3)2
_chemical_formula_sum   'Sc1 Ag1 P2 Se6'
_cell_volume   992.08
_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  0.14  1.0
  Ag  Ag1  1  0.67  0.33  0.14  1.0
  P  P2  1  0.33  0.67  0.1  1.0
  P  P3  1  0.33  0.67  0.18  1.0
  Se  Se4  1  0.31  0.98  0.07  1.0
  Se  Se5  1  0.02  0.33  0.07  1.0
  Se  Se6  1  0.67  0.69  0.07  1.0
  Se  Se7  1  0.67  0.98  0.2  1.0
  Se  Se8  1  0.02  0.69  0.2  1.0
  Se  Se9  1  0.31  0.33  0.2  1.0

Sc Ag P P Se Se Se Se Se Se 0 6 - - o 0 7 - - o 0 5 o o o 0 4 o - o 0 8 o - o 0 9 o o o 1 4 o - o 1 9 o o o 1 6 o o o 1 5 + o o 1 7 o - o 1 8 + o o 2 5 o o o 2 4 o o o 2 6 o o o 2 3 o o o 3 8 o o o 3 9 o o o 3 7 o o o 
data_ScAg(PSe3)2
_symmetry_space_group_name_H-M   P312
_cell_length_a   6.49
_cell_length_b   6.49
_cell_length_c   27.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   149
_chemical_formula_structural   ScAg(PSe3)2
_chemical_formula_sum   'Sc1 Ag1 P2 Se6'
_cell_volume   992.08
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, -z'
  5  '-x+y, y, -z'
  6  'x, 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  0.0  1.0
  Ag  Ag1  1  0.67  0.33  0.0  1.0
  P  P2  2  0.33  0.67  0.96  1.0
  Se  Se3  6  0.02  0.33  0.93  1.0
