data_K2NbAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.58
_cell_length_b   6.58
_cell_length_c   6.58
_cell_angle_alpha   144.12
_cell_angle_beta   144.12
_cell_angle_gamma   51.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2NbAs
_chemical_formula_sum   'K2 Nb1 As1'
_cell_volume   97.5
_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  0.03  0.0  0.96  1.0
  K  K2  1  0.0  0.03  0.96  1.0
  Nb  Nb3  1  0.0  0.0  0.93  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_K2NbAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.74
_cell_length_b   5.74
_cell_length_c   6.58
_cell_angle_alpha   90.0
_cell_angle_beta   115.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   K2NbAs
_chemical_formula_sum   'K4 Nb2 As2'
_cell_volume   195.0
_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
  K  K0  4  0.01  0.01  0.06  1.0
  Nb  Nb1  2  0.0  0.0  0.07  1.0
  As  As2  2  0.0  0.0  0.0  1.0

K K Nb As
K K Nb As 0 2 o o o 0 1 o o o 0 3 o o + 1 2 o o o 1 3 o o + 2 3 o o + 