data_Ba2CaV
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.34
_cell_length_b   12.34
_cell_length_c   12.34
_cell_angle_alpha   18.87
_cell_angle_beta   18.87
_cell_angle_gamma   18.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CaV
_chemical_formula_sum   'Ba2 Ca1 V1'
_cell_volume   171.72
_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
  Ba  Ba0  1  0.0  0.0  0.79  1.0
  Ba  Ba1  1  0.0  0.0  0.57  1.0
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  V  V3  1  0.0  0.0  0.18  1.0

data_Ba2CaV
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.01
_cell_length_b   4.05
_cell_length_c   12.34
_cell_angle_alpha   90.0
_cell_angle_beta   100.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2CaV
_chemical_formula_sum   'Ba4 Ca2 V2'
_cell_volume   343.45
_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
  Ba  Ba0  2  -0.0  0.0  0.43  1.0
  Ba  Ba1  2  -0.0  0.0  0.21  1.0
  Ca  Ca2  2  0.0  0.0  0.0  1.0
  V  V3  2  -0.0  0.0  0.82  1.0

Ba Ba Ca V