data_MnCu2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   3.98
_cell_angle_alpha   100.5
_cell_angle_beta   100.5
_cell_angle_gamma   44.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnCu2Se
_chemical_formula_sum   'Mn1 Cu2 Se1'
_cell_volume   58.71
_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
  Mn  Mn2  1  0.76  0.0  0.15  1.0
  Cu  Cu0  1  0.2  0.0  0.31  1.0
  Cu  Cu1  1  0.35  0.0  0.77  1.0
  Se  Se3  1  0.32  0.0  0.62  1.0

data_MnCu2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.52
_cell_length_b   3.98
_cell_length_c   4.62
_cell_angle_alpha   100.5
_cell_angle_beta   112.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnCu2Se
_chemical_formula_sum   'Mn1 Cu2 Se1'
_cell_volume   58.71
_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
  Mn  Mn0  1  0.0  0.15  0.76  1.0
  Cu  Cu1  1  0.0  0.31  0.2  1.0
  Cu  Cu2  1  0.0  0.77  0.35  1.0
  Se  Se3  1  0.0  0.62  0.32  1.0

Mn Cu Cu Se