data_BaSr2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.91
_cell_length_b   3.91
_cell_length_c   10.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSr2Ni
_chemical_formula_sum   'Ba1 Sr2 Ni1'
_cell_volume   161.25
_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
  Ba  Ba0  1  0.73  0.0  0.41  1.0
  Sr  Sr2  1  0.73  0.0  0.84  1.0
  Sr  Sr3  1  0.0  0.0  0.01  1.0
  Ni  Ni1  1  0.0  0.0  0.57  1.0

data_BaSr2Ni
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.91
_cell_length_b   3.91
_cell_length_c   10.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   BaSr2Ni
_chemical_formula_sum   'Ba1 Sr2 Ni1'
_cell_volume   161.29
_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
  Ba  Ba0  1  0.73  0.0  0.41  1.0
  Sr  Sr1  1  0.0  0.0  0.01  1.0
  Sr  Sr2  1  0.73  0.0  0.84  1.0
  Ni  Ni3  1  0.0  0.0  0.57  1.0

Ba Sr Sr Ni