data_K2TeIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.2
_cell_length_b   3.2
_cell_length_c   10.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2TeIr
_chemical_formula_sum   'K2 Te1 Ir1'
_cell_volume   107.63
_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  0.6  0.6  0.64  1.0
  K  K2  1  0.6  0.6  0.84  1.0
  Te  Te3  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.0  0.0  0.24  1.0

data_K2TeIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   10.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   K2TeIr
_chemical_formula_sum   'K4 Te2 Ir2'
_cell_volume   215.27
_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+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.1  0.5  0.64  1.0
  K  K1  2  0.1  0.5  0.84  1.0
  Te  Te2  2  0.0  0.0  0.0  1.0
  Ir  Ir3  2  0.0  0.0  0.24  1.0

K K Te Ir
K K Te Ir 0 1 o o o 1 2 + + + 1 2 + o + 1 2 o + + 2 3 o o o 3 3 + o o 3 3 o + o 