data_CaCoBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.74
_cell_length_b   5.74
_cell_length_c   5.09
_cell_angle_alpha   91.52
_cell_angle_beta   91.52
_cell_angle_gamma   38.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCoBr2
_chemical_formula_sum   'Ca1 Co1 Br2'
_cell_volume   103.89
_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  0.3  0.0  0.34  1.0
  Co  Co3  1  0.71  0.0  0.3  1.0
  Br  Br0  1  0.43  0.0  0.88  1.0
  Br  Br1  1  0.34  0.0  0.2  1.0

data_CaCoBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.76
_cell_length_b   5.09
_cell_length_c   5.74
_cell_angle_alpha   91.52
_cell_angle_beta   109.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCoBr2
_chemical_formula_sum   'Ca1 Co1 Br2'
_cell_volume   103.89
_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  0.34  0.3  1.0
  Co  Co1  1  0.0  0.3  0.71  1.0
  Br  Br2  1  0.0  0.2  0.34  1.0
  Br  Br3  1  0.0  0.88  0.43  1.0

Ca Co Br Br