data_ZrMoBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.37
_cell_length_b   3.37
_cell_length_c   9.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   125.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMoBr2
_chemical_formula_sum   'Zr1 Mo1 Br2'
_cell_volume   85.23
_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  0.0  1.0
  Mo  Mo2  1  0.0  0.0  0.59  1.0
  Br  Br0  1  0.55  0.0  0.39  1.0
  Br  Br1  1  0.55  0.0  0.79  1.0

data_ZrMoBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   3.37
_cell_length_c   9.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMoBr2
_chemical_formula_sum   'Zr1 Mo1 Br2'
_cell_volume   85.23
_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  0.0  1.0
  Mo  Mo1  1  0.0  0.0  0.59  1.0
  Br  Br2  1  0.0  0.55  0.39  1.0
  Br  Br3  1  0.0  0.55  0.79  1.0

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