data_YZr2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.8
_cell_length_b   5.8
_cell_length_c   5.8
_cell_angle_alpha   136.75
_cell_angle_beta   136.75
_cell_angle_gamma   62.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YZr2As
_chemical_formula_sum   'Y1 Zr2 As1'
_cell_volume   90.35
_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  0.95  1.0
  Zr  Zr2  1  0.0  0.14  0.47  1.0
  Zr  Zr3  1  0.14  0.0  0.47  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_YZr2As
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.04
_cell_length_b   6.04
_cell_length_c   5.8
_cell_angle_alpha   90.0
_cell_angle_beta   121.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   YZr2As
_chemical_formula_sum   'Y2 Zr4 As2'
_cell_volume   180.69
_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  0.0  0.0  0.95  1.0
  Zr  Zr1  4  0.43  0.43  0.34  1.0
  As  As2  2  0.0  0.0  0.0  1.0

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