data_CaZn2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.7
_cell_length_b   3.7
_cell_length_c   7.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   100.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZn2Br
_chemical_formula_sum   'Ca1 Zn2 Br1'
_cell_volume   100.73
_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
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Zn  Zn2  1  0.36  0.0  0.9  1.0
  Zn  Zn3  1  0.36  0.0  0.61  1.0
  Br  Br0  1  0.0  0.0  0.75  1.0

data_CaZn2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.7
_cell_length_b   3.7
_cell_length_c   7.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   100.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZn2Br
_chemical_formula_sum   'Ca1 Zn2 Br1'
_cell_volume   100.73
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Zn  Zn1  1  0.36  0.0  0.61  1.0
  Zn  Zn2  1  0.36  0.0  0.9  1.0
  Br  Br3  1  0.0  0.0  0.75  1.0

Ca Zn Zn Br
Ca Zn Zn Br 0 3 o o - 0 1 o o - 1 3 o o o 2 3 o o o 