data_YMgSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.54
_cell_length_b   3.54
_cell_length_c   6.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   95.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMgSi2
_chemical_formula_sum   'Y1 Mg1 Si2'
_cell_volume   78.39
_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  0.0  0.0  0.14  1.0
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Si  Si1  1  0.37  0.0  0.29  1.0
  Si  Si2  1  0.37  0.0  0.99  1.0

data_YMgSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.54
_cell_length_b   3.54
_cell_length_c   6.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   95.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMgSi2
_chemical_formula_sum   'Y1 Mg1 Si2'
_cell_volume   78.39
_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  Y0  1  0.0  0.0  0.14  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Si  Si2  1  0.37  0.0  0.29  1.0
  Si  Si3  1  0.37  0.0  0.99  1.0

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