data_MgCuSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.08
_cell_length_b   7.08
_cell_length_c   3.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCuSe
_chemical_formula_sum   'Mg3 Cu3 Se3'
_cell_volume   158.21
_cell_formula_units_Z   3
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
  Mg  Mg3  1  0.92  0.0  0.82  1.0
  Mg  Mg4  1  0.04  0.66  0.82  1.0
  Mg  Mg5  1  0.58  0.47  0.82  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.0  0.09  0.82  1.0
  Cu  Cu2  1  0.54  0.04  0.82  1.0
  Se  Se6  1  0.34  0.0  0.0  1.0
  Se  Se7  1  0.83  0.76  0.0  1.0
  Se  Se8  1  0.37  0.38  0.0  1.0

data_MgCuSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.64
_cell_length_b   7.08
_cell_length_c   7.08
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCuSe
_chemical_formula_sum   'Mg3 Cu3 Se3'
_cell_volume   158.21
_cell_formula_units_Z   3
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
  Mg  Mg0  1  0.82  0.04  0.66  1.0
  Mg  Mg1  1  0.82  0.58  0.47  1.0
  Mg  Mg2  1  0.82  0.92  0.0  1.0
  Cu  Cu3  1  0.0  0.0  0.0  1.0
  Cu  Cu4  1  0.82  -0.0  0.09  1.0
  Cu  Cu5  1  0.82  0.54  0.04  1.0
  Se  Se6  1  -0.0  0.37  0.38  1.0
  Se  Se7  1  -0.0  0.34  0.0  1.0
  Se  Se8  1  -0.0  0.83  0.76  1.0

Mg Mg Mg Cu Cu Cu Se Se Se
Mg Mg Mg Cu Cu Cu Se Se Se 0 4 + o o 0 3 + o + 0 7 o - + 1 7 - o + 1 6 o + + 2 8 o o + 3 4 o o - 3 7 - - o 5 6 o o + 