data_Ca2ZrBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.56
_cell_length_b   10.56
_cell_length_c   10.56
_cell_angle_alpha   19.94
_cell_angle_beta   19.94
_cell_angle_gamma   19.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ZrBr
_chemical_formula_sum   'Ca2 Zr1 Br1'
_cell_volume   119.98
_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  0.35  1.0
  Ca  Ca2  1  0.0  0.0  0.48  1.0
  Zr  Zr3  1  0.0  0.0  0.18  1.0
  Br  Br0  1  0.0  0.0  0.56  1.0

data_Ca2ZrBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.34
_cell_length_b   3.66
_cell_length_c   10.56
_cell_angle_alpha   90.0
_cell_angle_beta   101.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2ZrBr
_chemical_formula_sum   'Ca4 Zr2 Br2'
_cell_volume   239.96
_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+1/2, y+1/2, z'
  4  '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  0.52  1.0
  Ca  Ca1  2  0.0  0.0  0.65  1.0
  Zr  Zr2  2  0.0  0.0  0.82  1.0
  Br  Br3  2  0.0  0.0  0.44  1.0

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