data_NaCa2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.25
_cell_length_b   7.25
_cell_length_c   7.25
_cell_angle_alpha   142.36
_cell_angle_beta   142.36
_cell_angle_gamma   54.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCa2Br
_chemical_formula_sum   'Na1 Ca2 Br1'
_cell_volume   140.98
_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
  Na  Na3  1  0.0  0.0  0.0  1.0
  Ca  Ca1  1  0.0  0.0  0.45  1.0
  Ca  Ca2  1  0.0  0.34  0.22  1.0
  Br  Br0  1  0.34  0.0  0.22  1.0

data_NaCa2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   7.25
_cell_angle_alpha   108.82
_cell_angle_beta   108.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCa2Br
_chemical_formula_sum   'Na1 Ca2 Br1'
_cell_volume   140.98
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Ca  Ca1  1  0.45  0.45  0.45  1.0
  Ca  Ca2  1  0.89  0.22  0.89  1.0
  Br  Br3  1  0.22  0.89  0.89  1.0

Na Ca Ca Br
Na Ca Ca Br 0 2 o o o 0 3 o o o 0 1 o o o 0 1 o o - 1 2 o o o 1 2 o o + 1 2 o - o 1 3 - o o 1 3 o o o 1 3 o o + 