data_ZrCu2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21
_cell_length_b   3.21
_cell_length_c   7.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   99.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCu2Br
_chemical_formula_sum   'Zr1 Cu2 Br1'
_cell_volume   73.98
_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
  Cu  Cu1  1  0.07  0.0  0.82  1.0
  Cu  Cu2  1  0.07  0.0  0.46  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_ZrCu2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   3.21
_cell_length_c   7.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   99.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCu2Br
_chemical_formula_sum   'Zr1 Cu2 Br1'
_cell_volume   73.98
_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
  Cu  Cu1  1  0.07  0.0  0.46  1.0
  Cu  Cu2  1  0.07  0.0  0.82  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Zr Cu Cu Br
Zr Cu Cu Br 0 2 o o o 0 1 o o o 1 3 o o + 