data_KIn2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.73
_cell_length_b   5.73
_cell_length_c   6.74
_cell_angle_alpha   108.19
_cell_angle_beta   108.19
_cell_angle_gamma   40.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KIn2Se
_chemical_formula_sum   'K1 In2 Se1'
_cell_volume   136.74
_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  0.34  0.0  0.41  1.0
  In  In0  1  0.48  0.0  0.23  1.0
  In  In1  1  0.57  0.0  0.75  1.0
  Se  Se3  1  0.11  0.0  0.14  1.0

data_KIn2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.01
_cell_length_b   5.73
_cell_length_c   6.74
_cell_angle_alpha   108.19
_cell_angle_beta   90.0
_cell_angle_gamma   110.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KIn2Se
_chemical_formula_sum   'K1 In2 Se1'
_cell_volume   136.74
_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  0.66  0.59  1.0
  In  In1  1  0.0  0.43  0.25  1.0
  In  In2  1  0.0  0.52  0.77  1.0
  Se  Se3  1  0.0  0.89  0.86  1.0

K In In Se
K In In Se 0 3 o o o 0 1 o o o 0 2 o o o 1 3 o o o 