data_CaZn2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.62
_cell_length_b   8.62
_cell_length_c   8.62
_cell_angle_alpha   25.63
_cell_angle_beta   25.63
_cell_angle_gamma   25.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZn2Br
_chemical_formula_sum   'Ca1 Zn2 Br1'
_cell_volume   105.53
_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  0.0  0.87  1.0
  Zn  Zn3  1  0.0  0.0  0.13  1.0
  Br  Br0  1  0.0  0.0  0.5  1.0

data_CaZn2Br
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   6.62
_cell_length_b   3.82
_cell_length_c   8.62
_cell_angle_alpha   90.0
_cell_angle_beta   104.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   CaZn2Br
_chemical_formula_sum   'Ca2 Zn4 Br2'
_cell_volume   211.05
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Zn  Zn1  4  0.0  0.0  0.13  1.0
  Br  Br2  2  0.0  0.0  0.5  1.0

Ca Zn Zn Br