data_ZrCrBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   6.83
_cell_angle_alpha   119.17
_cell_angle_beta   119.17
_cell_angle_gamma   35.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCrBr2
_chemical_formula_sum   'Zr1 Cr1 Br2'
_cell_volume   103.32
_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
  Zr  Zr3  1  0.45  0.0  0.22  1.0
  Cr  Cr2  1  0.79  0.0  0.01  1.0
  Br  Br0  1  0.8  0.0  0.02  1.0
  Br  Br1  1  0.3  0.0  0.41  1.0

data_ZrCrBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.38
_cell_length_b   5.48
_cell_length_c   6.34
_cell_angle_alpha   70.1
_cell_angle_beta   74.55
_cell_angle_gamma   72.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCrBr2
_chemical_formula_sum   'Zr1 Cr1 Br2'
_cell_volume   103.32
_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
  Zr  Zr0  1  0.0  0.23  0.22  1.0
  Cr  Cr1  1  0.0  0.78  0.01  1.0
  Br  Br2  1  0.0  0.79  0.02  1.0
  Br  Br3  1  0.0  0.89  0.41  1.0

Zr Cr Br Br