data_Zr2CoSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.6
_cell_length_b   6.6
_cell_length_c   6.6
_cell_angle_alpha   33.46
_cell_angle_beta   33.46
_cell_angle_gamma   33.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2CoSe
_chemical_formula_sum   'Zr2 Co1 Se1'
_cell_volume   77.79
_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
  Zr  Zr2  1  0.0  0.0  0.45  1.0
  Zr  Zr3  1  0.0  0.0  0.2  1.0
  Co  Co0  1  0.0  0.0  0.69  1.0
  Se  Se1  1  0.0  0.0  0.67  1.0

data_Zr2CoSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.58
_cell_length_b   3.8
_cell_length_c   6.6
_cell_angle_alpha   90.0
_cell_angle_beta   109.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2CoSe
_chemical_formula_sum   'Zr4 Co2 Se2'
_cell_volume   155.59
_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
  Zr  Zr0  2  0.0  0.0  0.55  1.0
  Zr  Zr1  2  0.0  0.0  0.8  1.0
  Co  Co2  2  0.0  0.0  0.31  1.0
  Se  Se3  2  0.0  0.0  0.33  1.0

Zr Zr Co Se
Zr Zr Co Se 0 1 o o o 0 3 o o o 0 2 o o o 2 3 o o o 