data_K2TiAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.01
_cell_length_b   7.01
_cell_length_c   7.01
_cell_angle_alpha   146.98
_cell_angle_beta   129.09
_cell_angle_gamma   62.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2TiAs
_chemical_formula_sum   'K2 Ti1 As1'
_cell_volume   144.1
_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  K1  1  0.0  0.0  0.38  1.0
  K  K2  1  0.99  0.0  0.12  1.0
  Ti  Ti3  1  0.0  0.0  0.04  1.0
  As  As0  1  0.0  0.01  0.49  1.0

data_K2TiAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.98
_cell_length_b   6.02
_cell_length_c   7.01
_cell_angle_alpha   115.45
_cell_angle_beta   106.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2TiAs
_chemical_formula_sum   'K2 Ti1 As1'
_cell_volume   144.1
_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  0.62  0.62  0.62  1.0
  K  K1  1  0.87  0.88  0.87  1.0
  Ti  Ti2  1  0.96  0.96  0.96  1.0
  As  As3  1  0.51  0.52  0.52  1.0

K K Ti As