data_NaCaBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.58
_cell_length_b   8.58
_cell_length_c   8.58
_cell_angle_alpha   151.8
_cell_angle_beta   151.8
_cell_angle_gamma   40.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCaBr2
_chemical_formula_sum   'Na1 Ca1 Br2'
_cell_volume   140.64
_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  Ca2  1  0.0  0.09  0.03  1.0
  Br  Br0  1  0.09  0.0  0.03  1.0
  Br  Br1  1  0.0  0.0  0.05  1.0

data_NaCaBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.18
_cell_length_b   4.18
_cell_length_c   8.58
_cell_angle_alpha   104.1
_cell_angle_beta   104.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCaBr2
_chemical_formula_sum   'Na1 Ca1 Br2'
_cell_volume   140.64
_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  0.94  0.03  0.94  1.0
  Br  Br2  1  0.03  0.94  0.94  1.0
  Br  Br3  1  0.05  0.05  0.05  1.0

Na Ca Br Br