data_KZrCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.49
_cell_length_b   5.49
_cell_length_c   5.49
_cell_angle_alpha   137.93
_cell_angle_beta   137.93
_cell_angle_gamma   61.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZrCo2
_chemical_formula_sum   'K1 Zr1 Co2'
_cell_volume   73.31
_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
  Zr  Zr3  1  0.97  0.0  0.36  1.0
  Co  Co0  1  0.0  0.0  0.73  1.0
  Co  Co1  1  0.0  0.97  0.36  1.0

data_KZrCo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.94
_cell_length_b   3.94
_cell_length_c   5.49
_cell_angle_alpha   111.03
_cell_angle_beta   111.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZrCo2
_chemical_formula_sum   'K1 Zr1 Co2'
_cell_volume   73.31
_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
  Zr  Zr1  1  0.64  0.0  0.61  1.0
  Co  Co2  1  0.27  0.0  0.27  1.0
  Co  Co3  1  0.61  0.97  0.61  1.0

K Zr Co Co
K Zr Co Co 0 2 o o - 1 3 + - o 