data_CaAgBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.3
_cell_length_b   7.3
_cell_length_c   7.3
_cell_angle_alpha   151.34
_cell_angle_beta   151.34
_cell_angle_gamma   40.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAgBr
_chemical_formula_sum   'Ca1 Ag1 Br1'
_cell_volume   89.27
_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  0.22  1.0
  Ag  Ag0  1  0.0  0.0  0.44  1.0
  Br  Br1  1  0.0  0.0  0.01  1.0

data_CaAgBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   7.3
_cell_angle_alpha   90.0
_cell_angle_beta   110.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaAgBr
_chemical_formula_sum   'Ca2 Ag2 Br2'
_cell_volume   178.54
_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  0.78  1.0
  Ag  Ag1  2  0.0  0.0  0.56  1.0
  Br  Br2  2  0.0  0.0  0.99  1.0

Ca Ag Br
Ca Ag Br 0 2 o o o 0 1 o o o 