data_MgZrSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.49
_cell_length_b   3.46
_cell_length_c   6.79
_cell_angle_alpha   90.0
_cell_angle_beta   101.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZrSe2
_chemical_formula_sum   'Mg1 Zr1 Se2'
_cell_volume   80.2
_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  0.0  0.0  1.0
  Zr  Zr3  1  0.32  0.0  0.33  1.0
  Se  Se1  1  0.05  0.73  0.78  1.0
  Se  Se2  1  0.07  0.73  0.87  1.0

data_MgZrSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.46
_cell_length_b   3.49
_cell_length_c   6.79
_cell_angle_alpha   101.56
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZrSe2
_chemical_formula_sum   'Mg1 Zr1 Se2'
_cell_volume   80.2
_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  0.0  0.0  1.0
  Zr  Zr1  1  0.0  0.68  0.67  1.0
  Se  Se2  1  0.27  0.93  0.13  1.0
  Se  Se3  1  0.27  0.95  0.22  1.0

Mg Zr Se Se