data_YAlAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.66
_cell_length_b   5.66
_cell_length_c   5.66
_cell_angle_alpha   143.48
_cell_angle_beta   143.48
_cell_angle_gamma   52.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YAlAs
_chemical_formula_sum   'Y1 Al1 As1'
_cell_volume   63.87
_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  0.8  1.0
  Al  Al0  1  0.0  0.0  0.83  1.0
  As  As1  1  0.0  0.0  0.67  1.0

data_YAlAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   5.66
_cell_angle_alpha   90.0
_cell_angle_beta   116.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   YAlAs
_chemical_formula_sum   'Y2 Al2 As2'
_cell_volume   127.74
_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  0.2  1.0
  Al  Al1  2  0.0  0.0  0.17  1.0
  As  As2  2  0.0  0.0  0.33  1.0

Y Al As
Y Al As 0 1 o o o 0 2 o o o 