data_Ca2AlV
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.1
_cell_length_b   6.1
_cell_length_c   5.5
_cell_angle_alpha   110.13
_cell_angle_beta   110.13
_cell_angle_gamma   31.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2AlV
_chemical_formula_sum   'Ca2 Al1 V1'
_cell_volume   99.36
_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
  Ca  Ca1  1  0.2  0.0  0.27  1.0
  Ca  Ca2  1  0.32  0.0  0.61  1.0
  Al  Al0  1  0.72  0.0  0.28  1.0
  V  V3  1  0.42  0.0  0.55  1.0

data_Ca2AlV
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   5.5
_cell_length_c   6.1
_cell_angle_alpha   110.13
_cell_angle_beta   105.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2AlV
_chemical_formula_sum   'Ca2 Al1 V1'
_cell_volume   99.36
_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
  Ca  Ca0  1  0.0  0.27  0.2  1.0
  Ca  Ca1  1  0.0  0.61  0.32  1.0
  Al  Al2  1  0.0  0.28  0.72  1.0
  V  V3  1  0.0  0.55  0.42  1.0

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