data_Na2CoBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51
_cell_length_b   5.51
_cell_length_c   5.05
_cell_angle_alpha   97.39
_cell_angle_beta   97.39
_cell_angle_gamma   36.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2CoBr
_chemical_formula_sum   'Na2 Co1 Br1'
_cell_volume   90.16
_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  0.04  0.0  0.04  1.0
  Na  Na3  1  0.05  0.0  0.72  1.0
  Co  Co1  1  0.7  0.0  0.2  1.0
  Br  Br0  1  0.89  0.0  0.54  1.0

data_Na2CoBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   5.05
_cell_length_c   5.51
_cell_angle_alpha   97.39
_cell_angle_beta   108.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2CoBr
_chemical_formula_sum   'Na2 Co1 Br1'
_cell_volume   90.16
_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  0.04  0.04  1.0
  Na  Na1  1  0.0  0.72  0.05  1.0
  Co  Co2  1  0.0  0.2  0.7  1.0
  Br  Br3  1  0.0  0.54  0.89  1.0

Na Na Co Br
Na Na Co Br 0 1 o o - 0 2 - o o 1 3 - o o 2 3 o o o 