data_MgZr2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.88
_cell_length_b   5.88
_cell_length_c   5.03
_cell_angle_alpha   114.76
_cell_angle_beta   114.76
_cell_angle_gamma   33.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZr2Se
_chemical_formula_sum   'Mg1 Zr2 Se1'
_cell_volume   85.32
_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
  Mg  Mg0  1  0.31  0.0  0.09  1.0
  Zr  Zr2  1  0.25  0.0  0.06  1.0
  Zr  Zr3  1  0.27  0.0  0.48  1.0
  Se  Se1  1  0.8  0.0  0.14  1.0

data_MgZr2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   5.03
_cell_length_c   5.88
_cell_angle_alpha   114.76
_cell_angle_beta   106.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZr2Se
_chemical_formula_sum   'Mg1 Zr2 Se1'
_cell_volume   85.32
_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
  Mg  Mg0  1  0.0  0.09  0.31  1.0
  Zr  Zr1  1  0.0  0.06  0.25  1.0
  Zr  Zr2  1  0.0  0.48  0.27  1.0
  Se  Se3  1  0.0  0.14  0.8  1.0

Mg Zr Zr Se
Mg Zr Zr Se 0 1 o o o 0 2 o o o 0 3 o o o 0 3 - o o 1 2 o o o 1 3 o o o 1 3 - o o 2 3 - o o 3 3 + - o 