data_Fe2AgAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.0
_cell_length_b   3.0
_cell_length_c   6.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2AgAs
_chemical_formula_sum   'Fe2 Ag1 As1'
_cell_volume   57.25
_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
  Fe  Fe2  1  0.5  0.5  0.36  1.0
  Fe  Fe3  1  0.5  0.5  1.0  1.0
  Ag  Ag0  1  0.0  0.0  0.18  1.0
  As  As1  1  0.0  0.0  0.0  1.0

data_Fe2AgAs
_symmetry_space_group_name_H-M   P4mm
_cell_length_a   3.0
_cell_length_b   3.0
_cell_length_c   6.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   99
_chemical_formula_structural   Fe2AgAs
_chemical_formula_sum   'Fe2 Ag1 As1'
_cell_volume   57.25
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x, z'
  3  '-x, -y, z'
  4  'y, -x, z'
  5  '-x, y, z'
  6  'y, x, z'
  7  'x, -y, z'
  8  '-y, -x, 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
  Fe  Fe0  1  0.5  0.5  0.36  1.0
  Fe  Fe1  1  0.5  0.5  1.0  1.0
  Ag  Ag2  1  0.0  0.0  0.18  1.0
  As  As3  1  0.0  0.0  0.0  1.0

Fe Fe Ag As
Fe Fe Ag As 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 1 o o - 1 3 o o + 1 3 o + + 1 3 + o + 1 3 + + + 1 2 o o + 1 2 o + + 1 2 + o + 1 2 + + + 2 3 o o o 