data_Ba2CaCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.61
_cell_length_b   7.61
_cell_length_c   7.61
_cell_angle_alpha   147.13
_cell_angle_beta   119.67
_cell_angle_gamma   70.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CaCl
_chemical_formula_sum   'Ba2 Ca1 Cl1'
_cell_volume   204.66
_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  0.82  0.87  1.0
  Ba  Ba1  1  0.15  0.0  0.35  1.0
  Ca  Ca2  1  0.0  0.0  0.22  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

data_Ba2CaCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.31
_cell_length_b   7.61
_cell_length_c   7.61
_cell_angle_alpha   60.33
_cell_angle_beta   73.56
_cell_angle_gamma   73.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CaCl
_chemical_formula_sum   'Ba2 Ca1 Cl1'
_cell_volume   204.66
_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  0.2  0.15  0.65  1.0
  Ba  Ba1  1  0.87  0.0  0.95  1.0
  Ca  Ca2  1  0.22  0.0  0.78  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Ba Ba Ca Cl