data_CaAl2V
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.9
_cell_length_b   2.9
_cell_length_c   8.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAl2V
_chemical_formula_sum   'Ca1 Al2 V1'
_cell_volume   73.09
_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  Ca2  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.45  0.45  0.19  1.0
  Al  Al1  1  0.45  0.45  0.5  1.0
  V  V3  1  0.0  0.0  0.34  1.0

data_CaAl2V
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.1
_cell_length_b   4.1
_cell_length_c   8.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaAl2V
_chemical_formula_sum   'Ca2 Al4 V2'
_cell_volume   146.18
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Al  Al1  2  0.45  0.0  0.19  1.0
  Al  Al2  2  0.45  0.0  0.5  1.0
  V  V3  2  0.0  0.0  0.34  1.0

Ca Al Al V