data_[Sr1Zr2Ni1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Zr  1.3300  1.5500  0.8600
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.3370]
_cell_length_b [3.3370]
_cell_length_c [8.7444]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [SrZr2Ni]
_chemical_formula_sum '[Sr1 Zr2 Ni1]'
_cell_volume [97.3711]
_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  Sr0  1  0.5000  0.5000  0.7015  1
  Zr  Zr1  1  0.0000  0.0000  0.0604  1
  Zr  Zr2  1  0.5000  0.5000  0.2962  1
  Ni  Ni3  1  0.0000  0.0000  0.4419  1
]