data_KLaAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   4.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   102.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLaAs2
_chemical_formula_sum   'K1 La1 As2'
_cell_volume   104.44
_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  0.0  0.0  0.0  1.0
  La  La3  1  0.21  0.0  0.0  1.0
  As  As0  1  0.6  0.01  0.05  1.0
  As  As1  1  0.6  0.99  0.05  1.0

data_KLaAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.1
_cell_length_b   5.11
_cell_length_c   5.11
_cell_angle_alpha   102.25
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLaAs2
_chemical_formula_sum   'K1 La1 As2'
_cell_volume   104.44
_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  0.0  0.0  1.0
  La  La1  1  0.0  0.21  0.0  1.0
  As  As2  1  0.05  0.6  0.01  1.0
  As  As3  1  0.05  0.6  0.99  1.0

K La As As
K La As As 0 1 o o o 2 3 o - o 