data_Ca2AgBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52
_cell_length_b   5.52
_cell_length_c   3.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2AgBr
_chemical_formula_sum   'Ca2 Ag1 Br1'
_cell_volume   109.48
_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  0.93  0.97  0.8  1.0
  Ca  Ca3  1  0.93  0.03  0.8  1.0
  Ag  Ag0  1  0.86  0.0  0.0  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_Ca2AgBr
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.6
_cell_length_b   5.52
_cell_length_c   5.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ca2AgBr
_chemical_formula_sum   'Ca2 Ag1 Br1'
_cell_volume   109.51
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
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  0.8  0.03  0.93  1.0
  Ag  Ag1  1  0.0  0.0  0.86  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0

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