data_NaCrBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.7
_cell_length_b   6.7
_cell_length_c   6.7
_cell_angle_alpha   149.99
_cell_angle_beta   149.99
_cell_angle_gamma   42.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCrBr
_chemical_formula_sum   'Na1 Cr1 Br1'
_cell_volume   75.13
_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  0.0  0.0  0.15  1.0
  Cr  Cr1  1  0.0  0.0  0.42  1.0
  Br  Br0  1  0.0  0.0  0.37  1.0

data_NaCrBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   6.7
_cell_angle_alpha   90.0
_cell_angle_beta   111.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaCrBr
_chemical_formula_sum   'Na2 Cr2 Br2'
_cell_volume   150.27
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.15  0.0  0.15  1.0
  Cr  Cr1  2  0.42  0.0  0.42  1.0
  Br  Br2  2  0.37  0.0  0.37  1.0

Na Cr Br
Na Cr Br 0 2 o o o 1 2 o o o 