data_YZr2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.73
_cell_length_b   5.73
_cell_length_c   5.24
_cell_angle_alpha   107.47
_cell_angle_beta   107.47
_cell_angle_gamma   34.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YZr2As
_chemical_formula_sum   'Y1 Zr2 As1'
_cell_volume   92.83
_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  0.64  0.0  0.49  1.0
  Zr  Zr2  1  0.44  0.0  0.03  1.0
  Zr  Zr3  1  0.85  0.0  0.94  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_YZr2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.42
_cell_length_b   5.24
_cell_length_c   5.73
_cell_angle_alpha   107.47
_cell_angle_beta   107.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YZr2As
_chemical_formula_sum   'Y1 Zr2 As1'
_cell_volume   92.83
_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  0.49  0.64  1.0
  Zr  Zr1  1  0.0  0.03  0.44  1.0
  Zr  Zr2  1  0.0  0.94  0.85  1.0
  As  As3  1  0.0  0.0  0.0  1.0

Y Zr Zr As
Y Zr Zr As 0 1 o o o 0 2 o o o 1 3 o o o 1 2 o o - 2 3 + o + 