data_KNi2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.11
_cell_length_b   4.11
_cell_length_c   6.46
_cell_angle_alpha   107.67
_cell_angle_beta   107.67
_cell_angle_gamma   59.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNi2As
_chemical_formula_sum   'K1 Ni2 As1'
_cell_volume   88.12
_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  0.87  0.0  0.6  1.0
  Ni  Ni2  1  0.82  0.0  0.85  1.0
  Ni  Ni3  1  0.06  0.0  0.28  1.0
  As  As0  1  0.43  0.0  0.4  1.0

data_KNi2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.08
_cell_length_b   4.11
_cell_length_c   6.46
_cell_angle_alpha   107.67
_cell_angle_beta   90.0
_cell_angle_gamma   119.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNi2As
_chemical_formula_sum   'K1 Ni2 As1'
_cell_volume   88.12
_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  0.13  0.4  1.0
  Ni  Ni1  1  0.0  0.18  0.15  1.0
  Ni  Ni2  1  0.0  0.94  0.72  1.0
  As  As3  1  0.0  0.57  0.6  1.0

K Ni Ni As
K Ni Ni As 0 3 o o o 0 1 o o o 2 3 o o o 