data_YZrIn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.12
_cell_length_b   6.12
_cell_length_c   6.12
_cell_angle_alpha   138.13
_cell_angle_beta   138.13
_cell_angle_gamma   60.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YZrIn2
_chemical_formula_sum   'Y1 Zr1 In2'
_cell_volume   101.11
_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  0.0  1.0
  Zr  Zr3  1  0.19  0.0  0.64  1.0
  In  In0  1  0.0  0.0  0.28  1.0
  In  In1  1  0.0  0.19  0.64  1.0

data_YZrIn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.37
_cell_length_b   4.37
_cell_length_c   6.12
_cell_angle_alpha   110.94
_cell_angle_beta   110.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YZrIn2
_chemical_formula_sum   'Y1 Zr1 In2'
_cell_volume   101.11
_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  0.0  1.0
  Zr  Zr1  1  0.64  0.45  0.45  1.0
  In  In2  1  0.28  0.28  0.28  1.0
  In  In3  1  0.45  0.64  0.45  1.0

Y Zr In In
Y Zr In In 0 2 o o o 1 3 o o o 1 2 o o o 2 3 o o o 