data_Na2CrBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.19
_cell_length_b   6.77
_cell_length_c   6.77
_cell_angle_alpha   34.54
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2CrBr
_chemical_formula_sum   'Na2 Cr1 Br1'
_cell_volume   109.0
_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  Na2  1  0.1  0.0  0.88  1.0
  Na  Na3  1  0.0  0.0  0.5  1.0
  Cr  Cr1  1  0.0  0.0  0.1  1.0
  Br  Br0  1  0.1  0.0  0.12  1.0

data_Na2CrBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.02
_cell_length_b   4.19
_cell_length_c   6.77
_cell_angle_alpha   90.0
_cell_angle_beta   107.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2CrBr
_chemical_formula_sum   'Na2 Cr1 Br1'
_cell_volume   109.0
_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  0.12  0.1  0.12  1.0
  Na  Na1  1  0.5  0.0  0.5  1.0
  Cr  Cr2  1  0.9  0.0  0.9  1.0
  Br  Br3  1  0.88  0.1  0.88  1.0

Na Na Cr Br
Na Na Cr Br 0 2 o o + 0 3 o o + 0 1 o o o 1 3 o o o 1 2 o o o 2 3 o o o 