data_SrCaBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.31
_cell_length_b   4.31
_cell_length_c   9.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   125.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCaBr2
_chemical_formula_sum   'Sr1 Ca1 Br2'
_cell_volume   146.11
_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  0.0  0.0  0.81  1.0
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.98  0.0  0.4  1.0
  Br  Br1  1  0.98  0.0  0.22  1.0

data_SrCaBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.67
_cell_length_b   3.96
_cell_length_c   9.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SrCaBr2
_chemical_formula_sum   'Sr2 Ca2 Br4'
_cell_volume   292.22
_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
  Sr  Sr0  2  0.0  0.0  0.19  1.0
  Ca  Ca1  2  0.0  0.0  0.0  1.0
  Br  Br2  2  0.01  0.0  0.6  1.0
  Br  Br3  2  0.01  0.0  0.78  1.0

Sr Ca Br Br
Sr Ca Br Br 0 1 o o + 1 3 - o o 2 3 o o o 