data_Ca2NiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.97
_cell_length_b   7.97
_cell_length_c   7.97
_cell_angle_alpha   29.05
_cell_angle_beta   29.05
_cell_angle_gamma   29.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2NiBr
_chemical_formula_sum   'Ca2 Ni1 Br1'
_cell_volume   105.77
_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  0.0  0.0  0.05  1.0
  Ca  Ca2  1  0.0  0.0  0.85  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.45  1.0

data_Ca2NiBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.93
_cell_length_b   4.0
_cell_length_c   7.97
_cell_angle_alpha   90.0
_cell_angle_beta   106.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2NiBr
_chemical_formula_sum   'Ca4 Ni2 Br2'
_cell_volume   211.55
_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  0.95  1.0
  Ca  Ca1  2  0.0  0.0  0.15  1.0
  Ni  Ni2  2  0.0  0.0  0.0  1.0
  Br  Br3  2  0.0  0.0  0.55  1.0

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