data_ZrMo2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.12
_cell_length_b   4.61
_cell_length_c   5.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMo2Br
_chemical_formula_sum   'Zr1 Mo2 Br1'
_cell_volume   76.02
_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  0.64  1.0
  Mo  Mo1  1  0.56  0.3  0.49  1.0
  Mo  Mo2  1  0.56  0.3  0.79  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_ZrMo2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   4.61
_cell_length_c   5.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMo2Br
_chemical_formula_sum   'Zr1 Mo2 Br1'
_cell_volume   76.02
_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  0.64  1.0
  Mo  Mo1  1  0.56  0.3  0.49  1.0
  Mo  Mo2  1  0.56  0.3  0.79  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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