data_[K4B4As4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  B  2.0400  0.8500  0.4100
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.4268]
_cell_length_b [6.9120]
_cell_length_c [7.7032]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.0745]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KBAs]
_chemical_formula_sum '[K4 B4 As4]'
_cell_volume [390.4912]
_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  0.1969  0.0000  0.2486  1
  B  B1  4  0.0753  0.5000  0.0886  1
  As  As2  4  0.2361  0.5000  0.2918  1
]