data_K2ScAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.46
_cell_length_b   6.46
_cell_length_c   3.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   126.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2ScAs
_chemical_formula_sum   'K2 Sc1 As1'
_cell_volume   128.45
_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
  K  K1  1  0.46  0.12  0.91  1.0
  K  K2  1  0.46  0.88  0.91  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  As  As0  1  0.93  0.0  0.0  1.0

data_K2ScAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.81
_cell_length_b   5.85
_cell_length_c   6.46
_cell_angle_alpha   116.93
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2ScAs
_chemical_formula_sum   'K2 Sc1 As1'
_cell_volume   128.45
_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
  K  K0  1  0.91  0.12  0.58  1.0
  K  K1  1  0.91  0.88  0.34  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  As  As3  1  0.0  0.0  0.93  1.0

K K Sc As
K K Sc As 0 1 o - o 2 3 - o o 