data_Ca2Cu(BrO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.86
_cell_length_b   3.86
_cell_length_c   26.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Cu(BrO)2
_chemical_formula_sum   'Ca2 Cu1 Br2 O2'
_cell_volume   387.51
_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  Ca2  1  0.5  0.5  0.18  1.0
  Ca  Ca3  1  0.5  0.5  0.06  1.0
  Cu  Cu4  1  0.0  0.0  0.12  1.0
  Br  Br0  1  0.0  0.0  0.23  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0
  O  O5  1  0.0  0.5  0.12  1.0
  O  O6  1  0.5  0.0  0.12  1.0

Ca Ca Cu Br Br O O 0 5 o o o 0 5 + o o 0 6 o o o 0 6 o + o 0 3 + + o 0 3 + o o 0 3 o + o 0 3 o o o 1 5 o o o 1 5 + o o 1 6 o o o 1 6 o + o 1 4 + + o 1 4 + o o 1 4 o + o 1 4 o o o 2 6 - o o 2 6 o o o 2 5 o - o 2 5 o o o 2 3 o o o 2 4 o o o 3 6 - o o 3 6 o o o 3 5 o - o 3 5 o o o 4 6 - o o 4 6 o o o 4 5 o - o 4 5 o o o 
data_Ca2Cu(BrO)2
_symmetry_space_group_name_H-M   P4/mmm
_cell_length_a   3.86
_cell_length_b   3.86
_cell_length_c   26.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   123
_chemical_formula_structural   Ca2Cu(BrO)2
_chemical_formula_sum   'Ca2 Cu1 Br2 O2'
_cell_volume   387.51
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-y, x, z'
  4  'y, -x, -z'
  5  '-x, -y, z'
  6  'x, y, -z'
  7  'y, -x, z'
  8  '-y, x, -z'
  9  'x, -y, -z'
  10  '-x, y, z'
  11  '-y, -x, -z'
  12  'y, x, z'
  13  '-x, y, -z'
  14  'x, -y, z'
  15  'y, x, -z'
  16  '-y, -x, 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  0.5  0.5  0.06  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Br  Br2  2  0.0  0.0  0.12  1.0
  O  O3  2  0.0  0.5  0.0  1.0
