data_YMgSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.38
_cell_length_b   3.38
_cell_length_c   7.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMgSi2
_chemical_formula_sum   'Y1 Mg1 Si2'
_cell_volume   81.73
_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  Y3  1  0.69  0.69  0.25  1.0
  Mg  Mg0  1  0.0  0.0  0.77  1.0
  Si  Si1  1  0.69  0.69  0.35  1.0
  Si  Si2  1  0.0  0.0  0.35  1.0

data_YMgSi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   7.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   YMgSi2
_chemical_formula_sum   'Y2 Mg2 Si4'
_cell_volume   163.46
_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  0.19  0.5  0.25  1.0
  Mg  Mg1  2  0.0  0.0  0.77  1.0
  Si  Si2  2  0.0  0.0  0.35  1.0
  Si  Si3  2  0.19  0.5  0.35  1.0

Y Mg Si Si
Y Mg Si Si 0 2 o o o 0 1 + + o 0 1 + + - 0 3 + + o 1 2 - - o 1 2 - o o 1 2 o - o 1 1 + o o 1 1 o + o 1 3 o o o 2 3 + + o 