data_K2GaAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.65
_cell_length_b   5.65
_cell_length_c   7.27
_cell_angle_alpha   94.76
_cell_angle_beta   94.76
_cell_angle_gamma   32.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2GaAs
_chemical_formula_sum   'K2 Ga1 As1'
_cell_volume   123.07
_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  K2  1  0.15  0.0  0.28  1.0
  K  K3  1  0.07  0.0  0.96  1.0
  Ga  Ga1  1  0.0  0.0  0.0  1.0
  As  As0  1  0.11  0.0  0.62  1.0

data_K2GaAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   5.65
_cell_length_c   7.27
_cell_angle_alpha   94.76
_cell_angle_beta   90.0
_cell_angle_gamma   106.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2GaAs
_chemical_formula_sum   'K2 Ga1 As1'
_cell_volume   123.07
_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  0.85  0.72  1.0
  K  K1  1  0.0  0.93  0.04  1.0
  Ga  Ga2  1  0.0  0.0  0.0  1.0
  As  As3  1  0.0  0.89  0.38  1.0

K K Ga As
K K Ga As 0 2 o o o 0 1 o o - 0 3 o o o 1 2 o o + 1 3 o o o 2 3 o o - 