data_Zn2CoSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   4.99
_cell_angle_alpha   136.64
_cell_angle_beta   136.64
_cell_angle_gamma   63.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2CoSe
_chemical_formula_sum   'Zn2 Co1 Se1'
_cell_volume   57.71
_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
  Zn  Zn2  1  0.0  0.84  0.13  1.0
  Zn  Zn3  1  0.84  0.0  0.13  1.0
  Co  Co0  1  0.0  0.0  0.0  1.0
  Se  Se1  1  0.0  0.0  0.25  1.0

data_Zn2CoSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   4.99
_cell_angle_alpha   90.0
_cell_angle_beta   121.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zn2CoSe
_chemical_formula_sum   'Zn4 Co2 Se2'
_cell_volume   115.43
_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  4  0.3  0.42  0.72  1.0
  Co  Co1  2  0.0  0.0  0.0  1.0
  Se  Se2  2  0.25  0.5  0.75  1.0

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