data_CaCu2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.21
_cell_length_b   4.21
_cell_length_c   6.59
_cell_angle_alpha   104.91
_cell_angle_beta   104.91
_cell_angle_gamma   56.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCu2Br
_chemical_formula_sum   'Ca1 Cu2 Br1'
_cell_volume   92.97
_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  0.04  0.0  0.33  1.0
  Cu  Cu2  1  0.56  0.0  0.73  1.0
  Cu  Cu3  1  0.51  0.0  0.67  1.0
  Br  Br0  1  0.68  0.0  0.03  1.0

data_CaCu2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.97
_cell_length_b   4.21
_cell_length_c   6.59
_cell_angle_alpha   104.91
_cell_angle_beta   90.0
_cell_angle_gamma   118.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCu2Br
_chemical_formula_sum   'Ca1 Cu2 Br1'
_cell_volume   92.97
_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  0.96  0.67  1.0
  Cu  Cu1  1  0.0  0.44  0.27  1.0
  Cu  Cu2  1  0.0  0.49  0.33  1.0
  Br  Br3  1  0.0  0.32  0.97  1.0

Ca Cu Cu Br