data_AlNiAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.53
_cell_length_b   6.53
_cell_length_c   6.53
_cell_angle_alpha   31.12
_cell_angle_beta   31.12
_cell_angle_gamma   31.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlNiAs2
_chemical_formula_sum   'Al1 Ni1 As2'
_cell_volume   66.08
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.0  0.0  0.32  1.0
  As  As1  1  0.0  0.0  0.47  1.0
  As  As2  1  0.0  0.0  0.16  1.0

data_AlNiAs2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.07
_cell_length_b   3.5
_cell_length_c   6.53
_cell_angle_alpha   90.0
_cell_angle_beta   108.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   AlNiAs2
_chemical_formula_sum   'Al2 Ni2 As4'
_cell_volume   132.15
_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
  Al  Al0  2  0.0  0.0  0.0  1.0
  Ni  Ni1  2  0.0  0.0  0.68  1.0
  As  As2  2  -0.0  0.0  0.53  1.0
  As  As3  2  0.0  0.0  0.84  1.0

Al Ni As As
Al Ni As As 0 3 o o o 1 3 o o o 1 2 o o o 