data_Ca2GaBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.11
_cell_length_b   4.11
_cell_length_c   8.25
_cell_angle_alpha   103.75
_cell_angle_beta   103.75
_cell_angle_gamma   58.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2GaBr
_chemical_formula_sum   'Ca2 Ga1 Br1'
_cell_volume   114.1
_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  Ca1  1  0.85  0.0  0.88  1.0
  Ca  Ca2  1  0.09  0.0  0.05  1.0
  Ga  Ga3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.47  0.0  0.97  1.0

data_Ca2GaBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.0
_cell_length_b   4.11
_cell_length_c   8.25
_cell_angle_alpha   103.75
_cell_angle_beta   90.0
_cell_angle_gamma   119.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2GaBr
_chemical_formula_sum   'Ca2 Ga1 Br1'
_cell_volume   114.1
_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  Ca0  1  0.0  0.15  0.12  1.0
  Ca  Ca1  1  0.0  0.91  0.95  1.0
  Ga  Ga2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.0  0.53  0.03  1.0

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