data_Ca2V
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81
_cell_length_b   9.27
_cell_length_c   3.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2V
_chemical_formula_sum   'Ca4 V2'
_cell_volume   186.84
_cell_formula_units_Z   2
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  0.84  0.21  0.0  1.0
  Ca  Ca1  1  0.97  0.05  0.0  1.0
  Ca  Ca2  1  0.74  0.69  0.74  1.0
  Ca  Ca3  1  0.07  0.58  0.74  1.0
  V  V4  1  0.0  0.0  0.0  1.0
  V  V5  1  0.9  0.63  0.74  1.0

data_Ca2V
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.47
_cell_length_b   5.81
_cell_length_c   9.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2V
_chemical_formula_sum   'Ca4 V2'
_cell_volume   186.84
_cell_formula_units_Z   2
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  0.84  0.21  1.0
  Ca  Ca1  1  -0.0  0.97  0.05  1.0
  Ca  Ca2  1  0.74  0.07  0.58  1.0
  Ca  Ca3  1  0.74  0.74  0.69  1.0
  V  V4  1  0.0  0.0  0.0  1.0
  V  V5  1  0.74  0.9  0.63  1.0

Ca Ca Ca Ca V V
Ca Ca Ca Ca V V 0 1 o o o 1 4 + o o 2 5 o o o 3 5 - o o 