data_[K6Rb3As3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Rb  0.8200  2.3500  1.6600
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.7637]
_cell_length_b [5.7637]
_cell_length_c [18.2814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [K2RbAs]
_chemical_formula_sum '[K6 Rb3 As3]'
_cell_volume [525.9446]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0314  1.0
  K  K1  3  0.0000  0.0000  0.2878  1.0
  Rb  Rb2  3  0.0000  0.0000  0.4894  1.0
  As  As3  3  0.0000  0.0000  0.6913  1.0
]