data_Ba2NaCa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.61
_cell_length_b   7.61
_cell_length_c   6.94
_cell_angle_alpha   109.02
_cell_angle_beta   109.02
_cell_angle_gamma   33.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2NaCa
_chemical_formula_sum   'Ba2 Na1 Ca1'
_cell_volume   208.32
_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  0.18  0.0  0.23  1.0
  Ba  Ba1  1  0.78  0.0  0.7  1.0
  Na  Na3  1  0.58  0.0  0.55  1.0
  Ca  Ca2  1  0.79  0.0  0.3  1.0

data_Ba2NaCa
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.38
_cell_length_b   6.94
_cell_length_c   7.61
_cell_angle_alpha   109.02
_cell_angle_beta   106.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2NaCa
_chemical_formula_sum   'Ba2 Na1 Ca1'
_cell_volume   208.32
_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  0.23  0.18  1.0
  Ba  Ba1  1  0.0  0.7  0.78  1.0
  Na  Na2  1  0.0  0.55  0.58  1.0
  Ca  Ca3  1  0.0  0.3  0.79  1.0

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