data_CoAs2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.29
_cell_length_b   4.04
_cell_length_c   4.73
_cell_angle_alpha   90.0
_cell_angle_beta   114.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoAs2Br
_chemical_formula_sum   'Co1 As2 Br1'
_cell_volume   74.62
_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
  Co  Co3  1  0.0  0.0  0.0  1.0
  As  As0  1  0.11  0.02  0.56  1.0
  As  As1  1  0.22  0.02  0.74  1.0
  Br  Br2  1  0.16  0.0  0.15  1.0

data_CoAs2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.04
_cell_length_b   4.29
_cell_length_c   4.73
_cell_angle_alpha   114.62
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoAs2Br
_chemical_formula_sum   'Co1 As2 Br1'
_cell_volume   74.62
_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
  Co  Co0  1  0.0  0.0  0.0  1.0
  As  As1  1  0.98  0.78  0.26  1.0
  As  As2  1  0.98  0.89  0.44  1.0
  Br  Br3  1  0.0  0.84  0.85  1.0

Co As As Br
Co As As Br 0 3 o o o 1 2 o o o 