data_NaCaV
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.04
_cell_length_b   8.04
_cell_length_c   8.04
_cell_angle_alpha   157.29
_cell_angle_beta   157.29
_cell_angle_gamma   32.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCaV
_chemical_formula_sum   'Na1 Ca1 V1'
_cell_volume   77.48
_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
  Na  Na1  1  0.0  0.0  0.59  1.0
  Ca  Ca0  1  0.0  0.0  0.08  1.0
  V  V2  1  0.0  0.0  0.23  1.0

data_NaCaV
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   8.04
_cell_angle_alpha   90.0
_cell_angle_beta   106.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaCaV
_chemical_formula_sum   'Na2 Ca2 V2'
_cell_volume   154.96
_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
  Na  Na0  2  0.09  0.5  0.59  1.0
  Ca  Ca1  2  0.08  0.0  0.08  1.0
  V  V2  2  0.23  0.0  0.23  1.0

Na Ca V