data_KCa2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.06
_cell_length_b   9.06
_cell_length_c   9.06
_cell_angle_alpha   157.78
_cell_angle_beta   149.47
_cell_angle_gamma   38.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCa2Ir
_chemical_formula_sum   'K1 Ca2 Ir1'
_cell_volume   142.7
_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  K3  1  0.0  0.0  0.34  1.0
  Ca  Ca0  1  0.0  0.39  0.55  1.0
  Ca  Ca1  1  0.0  0.0  0.07  1.0
  Ir  Ir2  1  0.75  0.0  0.3  1.0

data_KCa2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.49
_cell_length_b   4.77
_cell_length_c   9.06
_cell_angle_alpha   105.26
_cell_angle_beta   101.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCa2Ir
_chemical_formula_sum   'K1 Ca2 Ir1'
_cell_volume   142.7
_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  0.66  0.66  0.66  1.0
  Ca  Ca1  1  0.45  0.84  0.84  1.0
  Ca  Ca2  1  0.93  0.93  0.93  1.0
  Ir  Ir3  1  0.45  0.7  0.45  1.0

K Ca Ca Ir
K Ca Ca Ir 0 1 o o o 0 3 - o o 1 2 o o o 