data_CuReAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   4.88
_cell_angle_alpha   142.56
_cell_angle_beta   142.56
_cell_angle_gamma   53.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuReAs
_chemical_formula_sum   'Cu1 Re1 As1'
_cell_volume   42.66
_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  Cu1  1  0.0  0.0  0.93  1.0
  Re  Re2  1  0.0  0.0  0.74  1.0
  As  As0  1  0.0  0.0  0.03  1.0

data_CuReAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.43
_cell_length_b   4.43
_cell_length_c   4.88
_cell_angle_alpha   90.0
_cell_angle_beta   116.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CuReAs
_chemical_formula_sum   'Cu2 Re2 As2'
_cell_volume   85.33
_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
  Re  Re0  2  0.24  0.5  0.74  1.0
  Cu  Cu1  2  0.43  0.5  0.93  1.0
  As  As2  2  0.03  0.0  0.03  1.0

Cu Re As