data_Zr2SeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.26
_cell_length_b   6.26
_cell_length_c   6.26
_cell_angle_alpha   149.24
_cell_angle_beta   135.59
_cell_angle_gamma   54.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2SeBr
_chemical_formula_sum   'Zr2 Se1 Br1'
_cell_volume   87.07
_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  Zr2  1  0.66  0.0  0.26  1.0
  Zr  Zr3  1  0.0  0.0  0.15  1.0
  Se  Se1  1  0.0  0.0  0.49  1.0
  Br  Br0  1  0.0  0.36  0.2  1.0

data_Zr2SeBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   4.73
_cell_length_c   6.26
_cell_angle_alpha   112.2
_cell_angle_beta   105.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2SeBr
_chemical_formula_sum   'Zr2 Se1 Br1'
_cell_volume   87.07
_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  0.15  0.15  1.0
  Zr  Zr1  1  0.0  0.26  0.6  1.0
  Se  Se2  1  0.0  0.49  0.49  1.0
  Br  Br3  1  0.64  0.84  0.84  1.0

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