data_CaV
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.39
_cell_length_b   4.39
_cell_length_c   10.18
_cell_angle_alpha   95.84
_cell_angle_beta   95.84
_cell_angle_gamma   52.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaV
_chemical_formula_sum   'Ca3 V3'
_cell_volume   154.73
_cell_formula_units_Z   3
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  0.45  0.0  0.53  1.0
  Ca  Ca1  1  0.26  0.0  0.58  1.0
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  V  V3  1  0.42  0.0  0.06  1.0
  V  V4  1  0.63  0.0  0.48  1.0
  V  V5  1  0.08  0.0  0.63  1.0

data_CaV
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.89
_cell_length_b   4.39
_cell_length_c   10.18
_cell_angle_alpha   95.84
_cell_angle_beta   90.0
_cell_angle_gamma   116.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaV
_chemical_formula_sum   'Ca3 V3'
_cell_volume   154.73
_cell_formula_units_Z   3
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  0.0  0.0  1.0
  Ca  Ca1  1  0.0  0.55  0.47  1.0
  Ca  Ca2  1  0.0  0.74  0.42  1.0
  V  V3  1  0.0  0.37  0.52  1.0
  V  V4  1  0.0  0.58  0.94  1.0
  V  V5  1  0.0  0.92  0.37  1.0

Ca Ca Ca V V V