data_MgZrSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.87
_cell_length_b   6.87
_cell_length_c   6.87
_cell_angle_alpha   149.52
_cell_angle_beta   149.41
_cell_angle_gamma   43.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZrSe2
_chemical_formula_sum   'Mg1 Zr1 Se2'
_cell_volume   83.66
_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  0.99  1.0
  Zr  Zr3  1  0.0  0.81  0.63  1.0
  Se  Se1  1  0.0  0.81  0.85  1.0
  Se  Se2  1  0.0  0.0  0.67  1.0

data_MgZrSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.61
_cell_length_b   3.63
_cell_length_c   6.87
_cell_angle_alpha   105.3
_cell_angle_beta   105.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZrSe2
_chemical_formula_sum   'Mg1 Zr1 Se2'
_cell_volume   83.66
_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  0.99  0.99  1.0
  Zr  Zr1  1  0.19  0.82  0.82  1.0
  Se  Se2  1  0.0  0.67  0.67  1.0
  Se  Se3  1  0.19  0.04  0.04  1.0

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