data_CaTiV2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.65
_cell_length_b   5.65
_cell_length_c   5.65
_cell_angle_alpha   148.41
_cell_angle_beta   125.16
_cell_angle_gamma   64.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTiV2
_chemical_formula_sum   'Ca1 Ti1 V2'
_cell_volume   76.3
_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  0.0  0.0  1.0
  Ti  Ti1  1  0.0  0.0  0.77  1.0
  V  V2  1  0.54  0.0  0.6  1.0
  V  V3  1  0.0  0.6  0.17  1.0

data_CaTiV2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   5.2
_cell_length_c   5.65
_cell_angle_alpha   117.42
_cell_angle_beta   105.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTiV2
_chemical_formula_sum   'Ca1 Ti1 V2'
_cell_volume   76.3
_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  0.0  0.0  1.0
  Ti  Ti1  1  0.23  0.23  0.23  1.0
  V  V2  1  0.83  0.43  0.43  1.0
  V  V3  1  0.94  0.4  0.94  1.0

Ca Ti V V