data_BaCa2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.06
_cell_length_b   3.95
_cell_length_c   10.75
_cell_angle_alpha   90.0
_cell_angle_beta   100.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCa2Br
_chemical_formula_sum   'Ba1 Ca2 Br1'
_cell_volume   169.36
_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  0.78  0.97  0.88  1.0
  Ca  Ca2  1  0.76  0.97  0.24  1.0
  Ca  Ca3  1  0.75  0.0  0.07  1.0
  Br  Br1  1  0.8  0.0  0.65  1.0

data_BaCa2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.95
_cell_length_b   4.06
_cell_length_c   10.75
_cell_angle_alpha   100.85
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCa2Br
_chemical_formula_sum   'Ba1 Ca2 Br1'
_cell_volume   169.36
_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  0.03  0.22  0.12  1.0
  Ca  Ca1  1  0.0  0.25  0.93  1.0
  Ca  Ca2  1  0.03  0.24  0.76  1.0
  Br  Br3  1  0.0  0.2  0.35  1.0

Ba Ca Ca Br
Ba Ca Ca Br 0 2 o + + 0 3 o + o 1 2 o + o 