data_MnZn2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   3.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnZn2Se
_chemical_formula_sum   'Mn1 Zn2 Se1'
_cell_volume   68.64
_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  0.0  0.0  1.0
  Zn  Zn2  1  0.26  0.06  0.76  1.0
  Zn  Zn3  1  0.26  0.94  0.76  1.0
  Se  Se1  1  0.51  0.0  0.0  1.0

data_MnZn2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.52
_cell_length_b   4.63
_cell_length_c   4.63
_cell_angle_alpha   114.18
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnZn2Se
_chemical_formula_sum   'Mn1 Zn2 Se1'
_cell_volume   68.64
_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  0.0  0.0  1.0
  Zn  Zn1  1  0.76  0.26  0.94  1.0
  Zn  Zn2  1  0.76  0.26  0.06  1.0
  Se  Se3  1  -0.0  0.51  0.0  1.0

Mn Zn Zn Se
Mn Zn Zn Se 0 2 o - - 0 1 o o - 1 2 o - o 1 3 o o + 2 3 o + + 