data_CaNiBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.62
_cell_length_b   5.62
_cell_length_c   4.87
_cell_angle_alpha   91.43
_cell_angle_beta   91.43
_cell_angle_gamma   42.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNiBr2
_chemical_formula_sum   'Ca1 Ni1 Br2'
_cell_volume   103.86
_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  Ca2  1  0.08  0.0  0.5  1.0
  Ni  Ni3  1  0.05  0.0  0.85  1.0
  Br  Br0  1  0.36  0.0  0.23  1.0
  Br  Br1  1  0.04  0.0  0.73  1.0

data_CaNiBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.07
_cell_length_b   4.87
_cell_length_c   5.62
_cell_angle_alpha   91.43
_cell_angle_beta   111.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNiBr2
_chemical_formula_sum   'Ca1 Ni1 Br2'
_cell_volume   103.86
_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  0.5  0.08  1.0
  Ni  Ni1  1  0.0  0.85  0.05  1.0
  Br  Br2  1  0.0  0.23  0.36  1.0
  Br  Br3  1  0.0  0.73  0.04  1.0

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