data_ZnSi2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.67
_cell_length_b   5.67
_cell_length_c   5.67
_cell_angle_alpha   148.27
_cell_angle_beta   127.61
_cell_angle_gamma   62.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnSi2Br
_chemical_formula_sum   'Zn1 Si2 Br1'
_cell_volume   75.19
_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
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  Si  Si1  1  0.55  0.0  0.15  1.0
  Si  Si2  1  0.0  0.5  0.69  1.0
  Br  Br0  1  0.0  0.0  0.85  1.0

data_ZnSi2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   5.01
_cell_length_c   5.67
_cell_angle_alpha   116.2
_cell_angle_beta   105.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnSi2Br
_chemical_formula_sum   'Zn1 Si2 Br1'
_cell_volume   75.19
_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
  Zn  Zn0  1  0.0  0.0  0.0  1.0
  Si  Si1  1  0.0  0.15  0.6  1.0
  Si  Si2  1  0.5  0.19  0.19  1.0
  Br  Br3  1  0.0  0.85  0.85  1.0

Zn Si Si Br