data_ZrFeSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   4.67
_cell_angle_alpha   129.79
_cell_angle_beta   129.79
_cell_angle_gamma   73.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrFeSi2
_chemical_formula_sum   'Zr1 Fe1 Si2'
_cell_volume   58.52
_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
  Zr  Zr3  1  0.0  0.0  0.73  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Si  Si1  1  0.98  0.0  0.87  1.0
  Si  Si2  1  0.0  0.98  0.87  1.0

data_ZrFeSi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.6
_cell_length_b   5.6
_cell_length_c   4.67
_cell_angle_alpha   90.0
_cell_angle_beta   126.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrFeSi2
_chemical_formula_sum   'Zr2 Fe2 Si4'
_cell_volume   117.03
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Zr  Zr0  2  0.27  0.0  0.27  1.0
  Fe  Fe1  2  0.0  0.0  0.0  1.0
  Si  Si2  4  0.12  0.01  0.11  1.0

Zr Fe Si Si