data_Ca2TiV
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.91
_cell_length_b   10.91
_cell_length_c   10.91
_cell_angle_alpha   17.6
_cell_angle_beta   17.6
_cell_angle_gamma   17.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TiV
_chemical_formula_sum   'Ca2 Ti1 V1'
_cell_volume   103.54
_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  0.95  1.0
  Ca  Ca1  1  0.0  0.0  0.25  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  V  V3  1  0.0  0.0  0.1  1.0

data_Ca2TiV
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.78
_cell_length_b   3.34
_cell_length_c   10.91
_cell_angle_alpha   90.0
_cell_angle_beta   100.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2TiV
_chemical_formula_sum   'Ca4 Ti2 V2'
_cell_volume   207.08
_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  0.05  1.0
  Ca  Ca1  2  0.0  0.0  0.75  1.0
  Ti  Ti2  2  0.0  0.0  0.0  1.0
  V  V3  2  0.0  0.0  0.9  1.0

Ca Ca Ti V
Ca Ca Ti V 0 2 o o + 1 3 o o o 2 3 o o o 