data_CuReAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19
_cell_length_b   4.03
_cell_length_c   4.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuReAs2
_chemical_formula_sum   'Cu1 Re1 As2'
_cell_volume   62.39
_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
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.6  0.0  0.43  1.0
  As  As0  1  0.6  0.01  0.0  1.0
  As  As1  1  0.0  0.01  0.43  1.0

data_CuReAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   4.03
_cell_length_c   4.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuReAs2
_chemical_formula_sum   'Cu1 Re1 As2'
_cell_volume   62.39
_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
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Re  Re1  1  0.6  0.0  0.43  1.0
  As  As2  1  0.0  0.01  0.43  1.0
  As  As3  1  0.6  0.01  0.0  1.0

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