data_FeReAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.0
_cell_length_b   4.53
_cell_length_c   4.35
_cell_angle_alpha   90.0
_cell_angle_beta   95.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeReAs2
_chemical_formula_sum   'Fe1 Re1 As2'
_cell_volume   58.94
_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  0.98  0.0  0.06  1.0
  Re  Re3  1  0.45  0.27  0.19  1.0
  As  As0  1  0.52  0.0  0.12  1.0
  As  As1  1  0.96  0.27  0.14  1.0

data_FeReAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.0
_cell_length_b   4.35
_cell_length_c   4.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   95.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeReAs2
_chemical_formula_sum   'Fe1 Re1 As2'
_cell_volume   58.94
_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  0.02  0.94  0.0  1.0
  Re  Re1  1  0.55  0.81  0.73  1.0
  As  As2  1  0.04  0.86  0.73  1.0
  As  As3  1  0.48  0.88  0.0  1.0

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