data_ZrCrBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.54
_cell_length_b   3.54
_cell_length_c   9.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   124.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCrBr2
_chemical_formula_sum   'Zr1 Cr1 Br2'
_cell_volume   94.49
_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  0.0  0.0  0.57  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.65  0.0  0.81  1.0
  Br  Br1  1  0.65  0.0  0.33  1.0

data_ZrCrBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   3.54
_cell_length_c   9.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCrBr2
_chemical_formula_sum   'Zr1 Cr1 Br2'
_cell_volume   94.49
_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  0.0  0.57  1.0
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.0  0.65  0.33  1.0
  Br  Br3  1  0.0  0.65  0.81  1.0

Zr Cr Br Br
Zr Cr Br Br 0 3 - o o 0 3 o + o 0 3 o o o 0 2 - o o 1 2 - o - 1 3 - o o 3 3 + + o 3 3 o + o 3 3 + o o 