data_ScAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   5.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAs2
_chemical_formula_sum   'Sc2 As4'
_cell_volume   116.4
_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  Sc4  1  0.49  0.44  0.07  1.0
  Sc  Sc5  1  0.0  0.87  0.36  1.0
  As  As0  1  0.0  0.0  0.71  1.0
  As  As1  1  0.0  0.0  0.0  1.0
  As  As2  1  0.49  0.44  0.36  1.0
  As  As3  1  0.0  0.87  0.07  1.0

data_ScAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   5.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAs2
_chemical_formula_sum   'Sc2 As4'
_cell_volume   116.4
_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  Sc0  1  -0.0  0.87  0.36  1.0
  Sc  Sc1  1  0.49  0.44  0.07  1.0
  As  As2  1  -0.0  0.87  0.07  1.0
  As  As3  1  0.0  0.0  0.0  1.0
  As  As4  1  0.0  0.0  0.71  1.0
  As  As5  1  0.49  0.44  0.36  1.0

Sc Sc As As As As
Sc Sc As As As As 0 4 o o o 1 5 o o o 2 3 o o + 3 5 o - o 