data_Ca2NiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   3.5
_cell_angle_alpha   92.03
_cell_angle_beta   92.03
_cell_angle_gamma   91.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2NiBr
_chemical_formula_sum   'Ca2 Ni1 Br1'
_cell_volume   95.99
_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  0.74  0.12  0.75  1.0
  Ca  Ca2  1  0.74  0.88  0.75  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.65  0.0  0.0  1.0

data_Ca2NiBr
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.5
_cell_length_b   5.24
_cell_length_c   5.24
_cell_angle_alpha   90.0
_cell_angle_beta   92.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ca2NiBr
_chemical_formula_sum   'Ca2 Ni1 Br1'
_cell_volume   96.09
_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  0.75  0.12  0.74  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.0  0.0  0.65  1.0

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