data_Sr2CaBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.4
_cell_length_b   7.4
_cell_length_c   7.4
_cell_angle_alpha   147.92
_cell_angle_beta   121.26
_cell_angle_gamma   68.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2CaBr
_chemical_formula_sum   'Sr2 Ca1 Br1'
_cell_volume   181.64
_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  Sr2  1  0.0  0.63  0.47  1.0
  Sr  Sr3  1  0.05  0.0  0.65  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.12  1.0

data_Sr2CaBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.09
_cell_length_b   7.26
_cell_length_c   7.4
_cell_angle_alpha   119.37
_cell_angle_beta   106.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2CaBr
_chemical_formula_sum   'Sr2 Ca1 Br1'
_cell_volume   181.64
_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  Sr0  1  0.4  0.35  0.4  1.0
  Sr  Sr1  1  0.53  0.16  0.16  1.0
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.88  0.88  0.88  1.0

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