data_KZr2Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.77
_cell_length_b   5.77
_cell_length_c   5.77
_cell_angle_alpha   137.95
_cell_angle_beta   137.95
_cell_angle_gamma   60.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZr2Co
_chemical_formula_sum   'K1 Zr2 Co1'
_cell_volume   85.04
_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  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.07  0.0  0.48  1.0
  Zr  Zr3  1  0.0  0.0  0.97  1.0
  Co  Co0  1  0.0  0.07  0.48  1.0

data_KZr2Co
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.14
_cell_length_b   4.14
_cell_length_c   5.77
_cell_angle_alpha   111.03
_cell_angle_beta   111.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZr2Co
_chemical_formula_sum   'K1 Zr2 Co1'
_cell_volume   85.04
_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  0.03  0.0  0.03  1.0
  Zr  Zr2  1  0.52  0.0  0.58  1.0
  Co  Co3  1  0.58  0.07  0.58  1.0

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