data_Mg3Zr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.63
_cell_length_b   5.63
_cell_length_c   5.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Zr4
_chemical_formula_sum   'Mg3 Zr4'
_cell_volume   156.59
_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  0.41  0.44  0.86  1.0
  Mg  Mg1  1  0.81  0.0  0.86  1.0
  Mg  Mg2  1  0.59  0.44  0.86  1.0
  Zr  Zr3  1  0.0  0.0  0.4  1.0
  Zr  Zr4  1  0.0  0.0  0.31  1.0
  Zr  Zr5  1  0.0  0.25  0.0  1.0
  Zr  Zr6  1  0.81  0.62  0.0  1.0

data_Mg3Zr4
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.63
_cell_length_b   5.63
_cell_length_c   5.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Zr4
_chemical_formula_sum   'Mg3 Zr4'
_cell_volume   156.59
_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  0.41  0.44  0.86  1.0
  Mg  Mg1  1  0.59  0.44  0.86  1.0
  Mg  Mg2  1  0.81  0.0  0.86  1.0
  Zr  Zr3  1  -0.0  0.25  0.0  1.0
  Zr  Zr4  1  0.0  0.0  0.31  1.0
  Zr  Zr5  1  0.0  0.0  0.4  1.0
  Zr  Zr6  1  0.81  0.62  0.0  1.0

Mg Mg Mg Zr Zr Zr Zr