data_Zr2AlV
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.91
_cell_length_b   2.91
_cell_length_c   8.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2AlV
_chemical_formula_sum   'Zr2 Al1 V1'
_cell_volume   75.36
_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  Zr2  1  0.0  0.0  0.29  1.0
  Zr  Zr3  1  0.04  0.0  0.38  1.0
  Al  Al0  1  0.0  0.0  0.23  1.0
  V  V1  1  0.04  0.0  0.44  1.0

data_Zr2AlV
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.91
_cell_length_b   2.91
_cell_length_c   8.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Zr2AlV
_chemical_formula_sum   'Zr2 Al1 V1'
_cell_volume   75.38
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.29  1.0
  Zr  Zr1  1  0.04  0.0  0.38  1.0
  Al  Al2  1  0.0  0.0  0.23  1.0
  V  V3  1  0.04  0.0  0.44  1.0

Zr Zr Al V
Zr Zr Al V 0 2 o o o 1 3 o o o 