data_FeRe2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.75
_cell_length_b   3.94
_cell_length_c   5.33
_cell_angle_alpha   90.0
_cell_angle_beta   101.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeRe2As
_chemical_formula_sum   'Fe1 Re2 As1'
_cell_volume   56.58
_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  Fe1  1  0.0  0.0  0.0  1.0
  Re  Re2  1  0.44  0.97  0.26  1.0
  Re  Re3  1  0.23  0.97  0.96  1.0
  As  As0  1  0.46  0.0  0.61  1.0

data_FeRe2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.75
_cell_length_b   3.94
_cell_length_c   5.33
_cell_angle_alpha   90.0
_cell_angle_beta   101.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeRe2As
_chemical_formula_sum   'Fe1 Re2 As1'
_cell_volume   56.58
_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  Fe0  1  0.0  0.0  0.0  1.0
  Re  Re1  1  0.23  0.97  0.96  1.0
  Re  Re2  1  0.44  0.97  0.26  1.0
  As  As3  1  0.46  0.0  0.61  1.0

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