data_K2ScAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.6
_cell_length_b   4.6
_cell_length_c   9.99
_cell_angle_alpha   101.81
_cell_angle_beta   101.81
_cell_angle_gamma   58.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2ScAs
_chemical_formula_sum   'K2 Sc1 As1'
_cell_volume   174.3
_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  0.19  0.0  0.82  1.0
  K  K2  1  0.23  0.0  0.56  1.0
  Sc  Sc3  1  0.75  0.0  0.68  1.0
  As  As0  1  0.39  0.0  0.51  1.0

data_K2ScAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.46
_cell_length_b   4.6
_cell_length_c   9.99
_cell_angle_alpha   101.81
_cell_angle_beta   90.0
_cell_angle_gamma   119.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2ScAs
_chemical_formula_sum   'K2 Sc1 As1'
_cell_volume   174.3
_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  0.0  0.77  0.44  1.0
  K  K1  1  0.0  0.81  0.18  1.0
  Sc  Sc2  1  0.0  0.25  0.32  1.0
  As  As3  1  0.0  0.61  0.49  1.0

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