data_ScAg4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.28
_cell_length_b   7.28
_cell_length_c   7.28
_cell_angle_alpha   149.09
_cell_angle_beta   149.09
_cell_angle_gamma   44.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAg4
_chemical_formula_sum   'Sc1 Ag4'
_cell_volume   101.51
_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  Sc4  1  0.0  0.0  0.0  1.0
  Ag  Ag0  1  0.94  0.0  0.37  1.0
  Ag  Ag1  1  0.0  0.0  0.42  1.0
  Ag  Ag2  1  0.0  0.0  0.07  1.0
  Ag  Ag3  1  0.0  0.94  0.37  1.0

data_ScAg4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.49
_cell_length_b   5.49
_cell_length_c   7.28
_cell_angle_alpha   90.0
_cell_angle_beta   112.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScAg4
_chemical_formula_sum   'Sc2 Ag8'
_cell_volume   203.03
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Ag  Ag1  4  0.47  0.47  0.57  1.0
  Ag  Ag2  2  0.0  0.0  0.58  1.0
  Ag  Ag3  2  0.0  0.0  0.93  1.0

Sc Ag Ag Ag Ag
Sc Ag Ag Ag Ag 0 3 o o o 1 2 + o o 2 4 o - o 