data_BaCa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.28
_cell_length_b   7.28
_cell_length_c   7.28
_cell_angle_alpha   131.56
_cell_angle_beta   131.56
_cell_angle_gamma   70.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCa
_chemical_formula_sum   'Ba2 Ca2'
_cell_volume   212.0
_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
  Ba  Ba0  1  0.99  0.0  0.97  1.0
  Ba  Ba1  1  0.0  0.0  0.93  1.0
  Ca  Ca2  1  0.0  0.99  0.97  1.0
  Ca  Ca3  1  0.0  0.0  0.0  1.0

data_BaCa
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.98
_cell_length_b   5.98
_cell_length_c   7.28
_cell_angle_alpha   114.22
_cell_angle_beta   114.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCa
_chemical_formula_sum   'Ba2 Ca2'
_cell_volume   212.0
_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
  Ba  Ba0  1  0.03  0.0  0.02  1.0
  Ba  Ba1  1  0.07  0.0  0.07  1.0
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  Ca  Ca3  1  0.02  0.99  0.02  1.0

Ba Ba Ca Ca