data_[K4Ni4As4]
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 [C2/m]
_cell_length_a [12.6076]
_cell_length_b [4.1273]
_cell_length_c [6.2472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8195]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KNiAs]
_chemical_formula_sum '[K4 Ni4 As4]'
_cell_volume [311.1630]
_cell_formula_units_Z [4]
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  4  0.1024  0.5000  0.3083  1.0
  Ni  Ni1  4  0.2080  0.5000  0.8894  1.0
  As  As2  4  0.1302  0.0000  0.8188  1.0
]