data_Cr2AsBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.02
_cell_length_b   3.02
_cell_length_c   7.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2AsBr
_chemical_formula_sum   'Cr2 As1 Br1'
_cell_volume   71.54
_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  Cr2  1  0.0  0.0  0.47  1.0
  Cr  Cr3  1  0.06  0.0  0.17  1.0
  As  As0  1  0.0  0.0  0.76  1.0
  Br  Br1  1  0.06  0.0  0.31  1.0

data_Cr2AsBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.02
_cell_length_b   3.02
_cell_length_c   7.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2AsBr
_chemical_formula_sum   'Cr2 As1 Br1'
_cell_volume   71.54
_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  0.0  0.47  1.0
  Cr  Cr1  1  0.06  0.0  0.17  1.0
  As  As2  1  0.0  0.0  0.76  1.0
  Br  Br3  1  0.06  0.0  0.31  1.0

Cr Cr As Br
Cr Cr As Br 0 3 o o o 0 2 o o o 1 3 o o o 2 2 o + o 2 2 + o o 