data_Al2VCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.69
_cell_length_b   2.69
_cell_length_c   8.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2VCr
_chemical_formula_sum   'Al2 V1 Cr1'
_cell_volume   56.27
_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
  Al  Al0  1  0.51  0.0  0.1  1.0
  Al  Al1  1  0.0  0.0  0.12  1.0
  V  V3  1  0.0  0.0  0.26  1.0
  Cr  Cr2  1  0.51  0.0  0.09  1.0

data_Al2VCr
_symmetry_space_group_name_H-M   P2
_cell_length_a   2.69
_cell_length_b   8.38
_cell_length_c   2.69
_cell_angle_alpha   90.0
_cell_angle_beta   111.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   Al2VCr
_chemical_formula_sum   'Al2 V1 Cr1'
_cell_volume   56.27
_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
  Al  Al0  1  0.0  0.88  0.0  1.0
  Al  Al1  1  0.5  0.9  0.0  1.0
  V  V2  1  0.0  0.74  0.0  1.0
  Cr  Cr3  1  0.5  0.91  0.0  1.0

Al Al V Cr
Al Al V Cr 0 3 o o o 0 1 + o o 0 1 o o o 1 3 - o o 1 3 o o o 1 2 o o o 