data_CaCoBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   3.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCoBr2
_chemical_formula_sum   'Ca1 Co1 Br2'
_cell_volume   81.32
_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  0.0  1.0
  Co  Co3  1  0.29  0.0  0.0  1.0
  Br  Br0  1  0.65  0.26  0.78  1.0
  Br  Br1  1  0.65  0.74  0.78  1.0

data_CaCoBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   4.79
_cell_length_c   4.79
_cell_angle_alpha   93.05
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCoBr2
_chemical_formula_sum   'Ca1 Co1 Br2'
_cell_volume   81.32
_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  0.0  1.0
  Co  Co1  1  0.0  0.29  0.0  1.0
  Br  Br2  1  0.78  0.65  0.74  1.0
  Br  Br3  1  0.78  0.65  0.26  1.0

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