data_Ca2AuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.16
_cell_length_b   8.16
_cell_length_c   8.16
_cell_angle_alpha   29.85
_cell_angle_beta   29.85
_cell_angle_gamma   29.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2AuBr
_chemical_formula_sum   'Ca2 Au1 Br1'
_cell_volume   119.12
_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  0.0  0.0  0.78  1.0
  Ca  Ca3  1  0.0  0.0  0.59  1.0
  Au  Au0  1  0.0  0.0  0.68  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_Ca2AuBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.28
_cell_length_b   4.2
_cell_length_c   8.16
_cell_angle_alpha   90.0
_cell_angle_beta   107.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2AuBr
_chemical_formula_sum   'Ca4 Au2 Br2'
_cell_volume   238.25
_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  0.22  1.0
  Ca  Ca1  2  0.0  0.0  0.41  1.0
  Au  Au2  2  0.0  0.0  0.32  1.0
  Br  Br3  2  0.0  0.0  0.0  1.0

Ca Ca Au Br