data_CaZn2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.64
_cell_length_b   6.63
_cell_length_c   4.06
_cell_angle_alpha   72.37
_cell_angle_beta   71.97
_cell_angle_gamma   35.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZn2Br
_chemical_formula_sum   'Ca1 Zn2 Br1'
_cell_volume   98.66
_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  0.0  0.44  0.99  1.0
  Zn  Zn3  1  0.86  0.44  0.99  1.0
  Br  Br0  1  0.86  0.89  0.98  1.0

data_CaZn2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.06
_cell_length_b   4.06
_cell_length_c   6.63
_cell_angle_alpha   107.63
_cell_angle_beta   107.63
_cell_angle_gamma   90.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZn2Br
_chemical_formula_sum   'Ca1 Zn2 Br1'
_cell_volume   98.66
_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  0.99  0.0  0.56  1.0
  Zn  Zn2  1  0.99  0.14  0.7  1.0
  Br  Br3  1  0.98  0.14  0.26  1.0

Ca Zn Zn Br