data_Sr2NiAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.3
_cell_length_b   4.3
_cell_length_c   6.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2NiAs
_chemical_formula_sum   'Sr2 Ni1 As1'
_cell_volume   126.56
_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
  Sr  Sr2  1  0.02  0.0  0.32  1.0
  Sr  Sr3  1  0.0  0.0  0.22  1.0
  Ni  Ni1  1  0.0  0.0  0.26  1.0
  As  As0  1  0.02  0.0  0.31  1.0

data_Sr2NiAs
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.3
_cell_length_b   4.3
_cell_length_c   6.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Sr2NiAs
_chemical_formula_sum   'Sr2 Ni1 As1'
_cell_volume   126.57
_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
  Sr  Sr0  1  0.0  0.0  0.22  1.0
  Sr  Sr1  1  0.02  0.0  0.32  1.0
  Ni  Ni2  1  0.0  0.0  0.26  1.0
  As  As3  1  0.02  0.0  0.31  1.0

Sr Sr Ni As