data_MgZr2Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61
_cell_length_b   5.61
_cell_length_c   5.34
_cell_angle_alpha   111.25
_cell_angle_beta   111.25
_cell_angle_gamma   33.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZr2Ag
_chemical_formula_sum   'Mg1 Zr2 Ag1'
_cell_volume   84.79
_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
  Mg  Mg1  1  0.65  0.0  0.51  1.0
  Zr  Zr2  1  0.78  0.0  0.74  1.0
  Zr  Zr3  1  0.98  0.0  0.89  1.0
  Ag  Ag0  1  0.45  0.0  0.21  1.0

data_MgZr2Ag
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   5.34
_cell_length_c   5.61
_cell_angle_alpha   111.25
_cell_angle_beta   106.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZr2Ag
_chemical_formula_sum   'Mg1 Zr2 Ag1'
_cell_volume   84.79
_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
  Mg  Mg0  1  0.0  0.51  0.65  1.0
  Zr  Zr1  1  0.0  0.74  0.78  1.0
  Zr  Zr2  1  0.0  0.89  0.98  1.0
  Ag  Ag3  1  0.0  0.21  0.45  1.0

Mg Zr Zr Ag
Mg Zr Zr Ag 0 1 o o o 0 3 o o o 1 2 o o o 