data_YZrSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.86
_cell_length_b   6.86
_cell_length_c   6.86
_cell_angle_alpha   152.91
_cell_angle_beta   152.91
_cell_angle_gamma   38.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YZrSi
_chemical_formula_sum   'Y1 Zr1 Si1'
_cell_volume   66.81
_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  Y1  1  0.0  0.0  0.35  1.0
  Zr  Zr2  1  0.0  0.0  0.66  1.0
  Si  Si0  1  0.0  0.0  0.87  1.0

data_YZrSi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   6.86
_cell_angle_alpha   90.0
_cell_angle_beta   109.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   YZrSi
_chemical_formula_sum   'Y2 Zr2 Si2'
_cell_volume   133.63
_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  0.35  0.0  0.35  1.0
  Zr  Zr1  2  0.16  0.5  0.66  1.0
  Si  Si2  2  0.37  0.5  0.87  1.0

Y Zr Si
Y Zr Si 0 1 o o o 1 2 o o o 