data_SrCuBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.35
_cell_length_b   6.35
_cell_length_c   6.35
_cell_angle_alpha   140.0
_cell_angle_beta   140.0
_cell_angle_gamma   57.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCuBr2
_chemical_formula_sum   'Sr1 Cu1 Br2'
_cell_volume   104.92
_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
  Sr  Sr3  1  0.17  0.0  0.78  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.56  1.0
  Br  Br1  1  0.0  0.17  0.78  1.0

data_SrCuBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.34
_cell_length_b   4.34
_cell_length_c   6.35
_cell_angle_alpha   110.0
_cell_angle_beta   110.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCuBr2
_chemical_formula_sum   'Sr1 Cu1 Br2'
_cell_volume   104.92
_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
  Sr  Sr0  1  0.22  0.0  0.39  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.39  0.17  0.39  1.0
  Br  Br3  1  0.44  0.0  0.44  1.0

Sr Cu Br Br