data_NaCa2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.02
_cell_length_b   7.02
_cell_length_c   7.02
_cell_angle_alpha   148.5
_cell_angle_beta   127.72
_cell_angle_gamma   62.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCa2Br
_chemical_formula_sum   'Na1 Ca2 Br1'
_cell_volume   141.63
_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  0.41  1.0
  Ca  Ca1  1  0.0  0.0  0.51  1.0
  Ca  Ca2  1  0.91  0.0  0.94  1.0
  Br  Br0  1  0.0  0.09  0.16  1.0

data_NaCa2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.81
_cell_length_b   6.19
_cell_length_c   7.02
_cell_angle_alpha   116.14
_cell_angle_beta   105.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCa2Br
_chemical_formula_sum   'Na1 Ca2 Br1'
_cell_volume   141.63
_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  0.41  0.41  1.0
  Ca  Ca1  1  0.0  0.51  0.51  1.0
  Ca  Ca2  1  0.0  0.94  0.03  1.0
  Br  Br3  1  0.91  0.07  0.07  1.0

Na Ca Ca Br