data_Cu2MoSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.63
_cell_length_b   4.55
_cell_length_c   5.05
_cell_angle_alpha   90.0
_cell_angle_beta   93.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2MoSe
_chemical_formula_sum   'Cu2 Mo1 Se1'
_cell_volume   60.35
_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  0.27  0.97  1.0
  Cu  Cu1  1  0.13  0.0  0.71  1.0
  Mo  Mo2  1  0.78  0.27  0.57  1.0
  Se  Se3  1  0.74  0.0  0.35  1.0

data_Cu2MoSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.63
_cell_length_b   4.55
_cell_length_c   5.05
_cell_angle_alpha   90.0
_cell_angle_beta   93.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2MoSe
_chemical_formula_sum   'Cu2 Mo1 Se1'
_cell_volume   60.35
_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  0.27  0.97  1.0
  Cu  Cu1  1  0.13  0.0  0.71  1.0
  Mo  Mo2  1  0.78  0.27  0.57  1.0
  Se  Se3  1  0.74  0.0  0.35  1.0

Cu Cu Mo Se
Cu Cu Mo Se 0 2 - o o 0 1 o o o 1 3 - o o 1 2 - o o 2 3 o o o 