data_KZr2V
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.33
_cell_length_b   4.06
_cell_length_c   8.36
_cell_angle_alpha   90.0
_cell_angle_beta   94.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZr2V
_chemical_formula_sum   'K1 Zr2 V1'
_cell_volume   112.79
_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  0.7  0.0  0.33  1.0
  Zr  Zr2  1  0.65  0.0  0.1  1.0
  Zr  Zr3  1  0.6  0.03  0.38  1.0
  V  V1  1  0.04  0.03  0.01  1.0

data_KZr2V
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   4.06
_cell_length_c   8.36
_cell_angle_alpha   90.0
_cell_angle_beta   94.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZr2V
_chemical_formula_sum   'K1 Zr2 V1'
_cell_volume   112.79
_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  0.7  0.0  0.33  1.0
  Zr  Zr1  1  0.6  0.03  0.38  1.0
  Zr  Zr2  1  0.65  0.0  0.1  1.0
  V  V3  1  0.04  0.03  0.01  1.0

K Zr Zr V
K Zr Zr V 0 2 o o o 0 1 o o o 1 3 + o o 