data_YZrSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.66
_cell_length_b   5.66
_cell_length_c   5.66
_cell_angle_alpha   138.35
_cell_angle_beta   138.35
_cell_angle_gamma   60.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YZrSi2
_chemical_formula_sum   'Y1 Zr1 Si2'
_cell_volume   79.43
_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
  Y  Y2  1  0.0  0.0  0.9  1.0
  Zr  Zr3  1  0.0  0.01  0.45  1.0
  Si  Si0  1  0.0  0.0  0.0  1.0
  Si  Si1  1  0.01  0.0  0.45  1.0

data_YZrSi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.7
_cell_length_b   5.7
_cell_length_c   5.66
_cell_angle_alpha   90.0
_cell_angle_beta   120.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   YZrSi2
_chemical_formula_sum   'Y2 Zr2 Si4'
_cell_volume   158.86
_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
  Y  Y0  2  0.1  0.0  0.1  1.0
  Zr  Zr1  2  0.06  0.5  0.57  1.0
  Si  Si2  2  0.0  0.0  0.0  1.0
  Si  Si3  2  0.06  0.5  0.57  1.0

Y Zr Si Si