data_Na2CaV
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.17
_cell_length_b   3.17
_cell_length_c   11.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2CaV
_chemical_formula_sum   'Na2 Ca1 V1'
_cell_volume   110.58
_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  0.2  0.0  0.02  1.0
  Na  Na2  1  0.0  0.0  0.84  1.0
  Ca  Ca0  1  0.0  0.0  0.23  1.0
  V  V3  1  0.2  0.0  0.41  1.0

data_Na2CaV
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.17
_cell_length_b   3.17
_cell_length_c   11.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Na2CaV
_chemical_formula_sum   'Na2 Ca1 V1'
_cell_volume   110.65
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  Na0  1  0.0  0.0  0.84  1.0
  Na  Na1  1  0.2  0.0  0.02  1.0
  Ca  Ca2  1  0.0  0.0  0.23  1.0
  V  V3  1  0.2  0.0  0.41  1.0

Na Na Ca V
Na Na Ca V 0 1 o o - 0 2 o o o 2 3 o o o 