data_CaZr2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.82
_cell_length_b   6.82
_cell_length_c   6.82
_cell_angle_alpha   152.16
_cell_angle_beta   136.55
_cell_angle_gamma   52.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZr2Br
_chemical_formula_sum   'Ca1 Zr2 Br1'
_cell_volume   101.46
_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
  Zr  Zr2  1  0.0  0.53  0.68  1.0
  Zr  Zr3  1  0.64  0.0  0.44  1.0
  Br  Br0  1  0.0  0.0  0.12  1.0

data_CaZr2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   5.05
_cell_length_c   6.82
_cell_angle_alpha   111.72
_cell_angle_beta   103.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZr2Br
_chemical_formula_sum   'Ca1 Zr2 Br1'
_cell_volume   101.46
_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
  Zr  Zr1  1  0.2  0.56  0.2  1.0
  Zr  Zr2  1  0.32  0.84  0.84  1.0
  Br  Br3  1  0.88  0.88  0.88  1.0

Ca Zr Zr Br
Ca Zr Zr Br 0 3 o o o 0 1 o - - 0 2 o o o 0 2 - o - 1 3 o + + 1 3 o o o 1 2 o + + 2 2 o + + 2 3 o o o 2 3 + o + 