data_BaCaCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.1
_cell_length_b   4.1
_cell_length_c   7.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCaCl
_chemical_formula_sum   'Ba1 Ca1 Cl1'
_cell_volume   111.09
_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  0.05  0.18  0.29  1.0
  Ca  Ca1  1  0.0  0.37  0.04  1.0
  Cl  Cl2  1  0.0  0.0  0.91  1.0

data_BaCaCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.1
_cell_length_b   4.1
_cell_length_c   7.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCaCl
_chemical_formula_sum   'Ba1 Ca1 Cl1'
_cell_volume   111.09
_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  0.05  0.18  0.29  1.0
  Ca  Ca1  1  0.0  0.37  0.04  1.0
  Cl  Cl2  1  0.0  0.0  0.91  1.0

Ba Ca Cl
Ba Ca Cl 0 1 o o o 1 2 o o - 