data_CaCoBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.63
_cell_length_b   3.63
_cell_length_c   7.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   95.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCoBr2
_chemical_formula_sum   'Ca1 Co1 Br2'
_cell_volume   101.85
_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
  Ca  Ca2  1  0.0  0.0  0.8  1.0
  Co  Co3  1  0.43  0.0  0.57  1.0
  Br  Br0  1  0.0  0.0  0.88  1.0
  Br  Br1  1  0.43  0.0  0.44  1.0

data_CaCoBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.63
_cell_length_b   3.63
_cell_length_c   7.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   95.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCoBr2
_chemical_formula_sum   'Ca1 Co1 Br2'
_cell_volume   101.85
_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
  Ca  Ca0  1  0.0  0.0  0.8  1.0
  Co  Co1  1  0.43  0.0  0.57  1.0
  Br  Br2  1  0.0  0.0  0.88  1.0
  Br  Br3  1  0.43  0.0  0.44  1.0

Ca Co Br Br
Ca Co Br Br 0 2 o o o 1 3 o o o 