data_[K1Ni3As3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ni  1.9100  1.3500  0.7400
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.6950]
_cell_length_b [7.1497]
_cell_length_c [18.8671]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [K(NiAs)3]
_chemical_formula_sum '[K1 Ni3 As3]'
_cell_volume [498.4316]
_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  0.0000  0.0000  0.6194  1
  Ni  Ni1  2  0.0000  0.1672  0.4637  1
  Ni  Ni2  1  0.0000  0.5000  0.4944  1
  As  As3  2  0.5000  0.2963  0.5222  1
  As  As4  1  0.5000  0.0000  0.4145  1
]