data_ZnCo2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.61
_cell_length_b   7.61
_cell_length_c   7.61
_cell_angle_alpha   21.88
_cell_angle_beta   21.88
_cell_angle_gamma   21.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnCo2Se
_chemical_formula_sum   'Zn1 Co2 Se1'
_cell_volume   53.58
_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
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  Co  Co0  1  0.0  0.0  0.46  1.0
  Co  Co1  1  0.0  0.0  0.81  1.0
  Se  Se2  1  0.0  0.0  0.13  1.0

data_ZnCo2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.0
_cell_length_b   2.89
_cell_length_c   7.61
_cell_angle_alpha   90.0
_cell_angle_beta   102.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZnCo2Se
_chemical_formula_sum   'Zn2 Co4 Se2'
_cell_volume   107.16
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Zn  Zn0  2  0.0  0.0  0.0  1.0
  Co  Co1  2  -0.0  0.0  0.19  1.0
  Co  Co2  2  0.0  0.0  0.54  1.0
  Se  Se3  2  -0.0  0.0  0.87  1.0

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