data_ScAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.09
_cell_length_b   3.09
_cell_length_c   9.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAs
_chemical_formula_sum   'Sc2 As2'
_cell_volume   90.16
_cell_formula_units_Z   2
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  0.54  0.0  0.4  1.0
  Sc  Sc3  1  0.0  0.54  0.05  1.0
  As  As0  1  0.54  0.0  0.26  1.0
  As  As1  1  0.0  0.54  0.19  1.0

data_ScAs
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   4.37
_cell_length_b   4.37
_cell_length_c   9.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   ScAs
_chemical_formula_sum   'Sc4 As4'
_cell_volume   180.33
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  '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  4  0.23  0.0  0.82  1.0
  As  As1  4  0.23  0.0  0.97  1.0

Sc Sc As As
Sc Sc As As 0 2 o o o 1 3 o o o 