data_CrCoBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.15
_cell_length_b   4.15
_cell_length_c   7.35
_cell_angle_alpha   90.79
_cell_angle_beta   90.79
_cell_angle_gamma   54.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrCoBr2
_chemical_formula_sum   'Cr1 Co1 Br2'
_cell_volume   103.29
_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
  Cr  Cr3  1  0.87  0.0  0.3  1.0
  Co  Co2  1  0.13  0.0  0.95  1.0
  Br  Br0  1  0.05  0.0  0.36  1.0
  Br  Br1  1  0.06  0.0  0.77  1.0

data_CrCoBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.82
_cell_length_b   4.15
_cell_length_c   7.35
_cell_angle_alpha   90.79
_cell_angle_beta   90.0
_cell_angle_gamma   117.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrCoBr2
_chemical_formula_sum   'Cr1 Co1 Br2'
_cell_volume   103.29
_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
  Cr  Cr0  1  0.0  0.13  0.7  1.0
  Co  Co1  1  0.0  0.87  0.05  1.0
  Br  Br2  1  0.0  0.94  0.23  1.0
  Br  Br3  1  0.0  0.95  0.64  1.0

Cr Co Br Br