data_Cu2AgSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.87
_cell_length_b   3.77
_cell_length_c   6.19
_cell_angle_alpha   90.0
_cell_angle_beta   98.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2AgSe
_chemical_formula_sum   'Cu2 Ag1 Se1'
_cell_volume   66.19
_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  0.12  0.0  0.23  1.0
  Cu  Cu2  1  0.54  0.88  0.31  1.0
  Ag  Ag0  1  0.75  0.88  0.82  1.0
  Se  Se3  1  0.0  0.0  0.83  1.0

data_Cu2AgSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.87
_cell_length_b   3.77
_cell_length_c   6.19
_cell_angle_alpha   90.0
_cell_angle_beta   98.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2AgSe
_chemical_formula_sum   'Cu2 Ag1 Se1'
_cell_volume   66.19
_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  0.12  0.0  0.23  1.0
  Cu  Cu1  1  0.54  0.88  0.31  1.0
  Ag  Ag2  1  0.75  0.88  0.82  1.0
  Se  Se3  1  0.0  0.0  0.83  1.0

Cu Cu Ag Se
Cu Cu Ag Se 0 1 o - o 2 3 + + o 