data_Ca2CuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.79
_cell_length_b   3.69
_cell_length_c   8.09
_cell_angle_alpha   90.0
_cell_angle_beta   96.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2CuBr
_chemical_formula_sum   'Ca2 Cu1 Br1'
_cell_volume   112.18
_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  0.97  0.84  0.37  1.0
  Ca  Ca2  1  0.87  0.84  0.67  1.0
  Cu  Cu3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.42  0.0  0.02  1.0

data_Ca2CuBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.69
_cell_length_b   3.79
_cell_length_c   8.09
_cell_angle_alpha   96.71
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2CuBr
_chemical_formula_sum   'Ca2 Cu1 Br1'
_cell_volume   112.18
_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  0.16  0.03  0.63  1.0
  Ca  Ca1  1  0.16  0.13  0.33  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.0  0.58  0.98  1.0

Ca Ca Cu Br
Ca Ca Cu Br 0 1 o o o 0 2 + + o 1 2 + + + 2 3 o o o 