data_MgCu2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.71
_cell_length_b   5.19
_cell_length_c   6.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCu2Se
_chemical_formula_sum   'Mg2 Cu4 Se2'
_cell_volume   133.7
_cell_formula_units_Z   2
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  Mg4  1  0.0  0.0  0.41  1.0
  Mg  Mg5  1  0.86  0.59  0.53  1.0
  Cu  Cu0  1  0.0  0.29  0.13  1.0
  Cu  Cu1  1  0.0  0.89  0.13  1.0
  Cu  Cu2  1  0.86  0.3  0.81  1.0
  Cu  Cu3  1  0.86  0.89  0.81  1.0
  Se  Se6  1  0.0  0.59  0.42  1.0
  Se  Se7  1  0.86  0.0  0.52  1.0

data_MgCu2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.71
_cell_length_b   5.19
_cell_length_c   6.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCu2Se
_chemical_formula_sum   'Mg2 Cu4 Se2'
_cell_volume   133.7
_cell_formula_units_Z   2
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  0.0  0.0  0.41  1.0
  Mg  Mg1  1  0.86  0.59  0.53  1.0
  Cu  Cu2  1  0.0  0.29  0.13  1.0
  Cu  Cu3  1  0.0  0.89  0.13  1.0
  Cu  Cu4  1  0.86  0.3  0.81  1.0
  Cu  Cu5  1  0.86  0.89  0.81  1.0
  Se  Se6  1  0.0  0.59  0.42  1.0
  Se  Se7  1  0.86  0.0  0.52  1.0

Mg Mg Cu Cu Cu Cu Se Se