data_ZrAlV4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   5.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAlV4
_chemical_formula_sum   'Zr1 Al1 V4'
_cell_volume   93.18
_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  0.75  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  V  V1  1  0.21  0.28  0.32  1.0
  V  V2  1  0.21  0.28  0.19  1.0
  V  V3  1  0.0  0.55  0.32  1.0
  V  V4  1  0.0  0.55  0.19  1.0

data_ZrAlV4
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   5.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAlV4
_chemical_formula_sum   'Zr1 Al1 V4'
_cell_volume   93.18
_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  0.75  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  V  V2  1  -0.0  0.55  0.19  1.0
  V  V3  1  -0.0  0.55  0.32  1.0
  V  V4  1  0.21  0.28  0.19  1.0
  V  V5  1  0.21  0.28  0.32  1.0

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