data_ZrV5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   3.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrV5
_chemical_formula_sum   'Zr1 V5'
_cell_volume   95.06
_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
  Zr  Zr5  1  0.0  0.0  0.0  1.0
  V  V0  1  0.33  0.3  0.94  1.0
  V  V1  1  0.66  0.54  0.0  1.0
  V  V2  1  0.67  0.3  0.94  1.0
  V  V3  1  0.66  0.0  0.94  1.0
  V  V4  1  0.0  0.07  0.0  1.0

data_ZrV5
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.88
_cell_length_b   5.32
_cell_length_c   5.32
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrV5
_chemical_formula_sum   'Zr1 V5'
_cell_volume   95.06
_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
  Zr  Zr0  1  0.0  0.0  0.0  1.0
  V  V1  1  0.0  0.0  0.07  1.0
  V  V2  1  0.0  0.66  0.54  1.0
  V  V3  1  0.94  0.33  0.3  1.0
  V  V4  1  0.94  0.66  0.0  1.0
  V  V5  1  0.94  0.67  0.3  1.0

Zr V V V V V
Zr V V V V V 0 5 o o o 0 1 o o - 0 4 - o - 1 5 o o + 1 2 o o + 1 3 o o o 2 3 o o - 3 4 o o o 4 5 + o + 