data_KIn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.55
_cell_length_b   9.55
_cell_length_c   6.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   158.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KIn2
_chemical_formula_sum   'K2 In4'
_cell_volume   205.38
_cell_formula_units_Z   2
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  K4  1  0.82  0.29  0.51  1.0
  K  K5  1  0.82  0.71  0.5  1.0
  In  In0  1  0.82  0.76  0.51  1.0
  In  In1  1  0.82  0.05  0.51  1.0
  In  In2  1  0.82  0.24  0.5  1.0
  In  In3  1  0.82  0.95  0.5  1.0

data_KIn2
_symmetry_space_group_name_H-M   P2/m
_cell_length_a   3.64
_cell_length_b   6.02
_cell_length_c   9.55
_cell_angle_alpha   90.0
_cell_angle_beta   100.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   10
_chemical_formula_structural   KIn2
_chemical_formula_sum   'K2 In4'
_cell_volume   205.38
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  '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  2  0.29  0.0  0.79  1.0
  In  In1  2  0.05  0.0  0.55  1.0
  In  In2  2  0.24  0.0  0.74  1.0

K K In In In In
K K In In In In 0 4 o o o 1 2 o o o 3 5 o - o 