data_CaNi2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.71
_cell_length_b   4.12
_cell_length_c   5.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNi2Br
_chemical_formula_sum   'Ca1 Ni2 Br1'
_cell_volume   76.38
_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  0.0  1.0
  Ni  Ni2  1  0.86  0.06  0.81  1.0
  Ni  Ni3  1  0.86  0.06  0.19  1.0
  Br  Br0  1  0.86  0.0  0.5  1.0

data_CaNi2Br
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.71
_cell_length_b   5.0
_cell_length_c   4.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CaNi2Br
_chemical_formula_sum   'Ca1 Ni2 Br1'
_cell_volume   76.38
_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  1  0.0  0.0  0.0  1.0
  Ni  Ni1  2  0.86  0.19  0.06  1.0
  Br  Br2  1  0.86  0.5  0.0  1.0

Ca Ni Ni Br