data_MgZr2Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.93
_cell_length_b   2.93
_cell_length_c   9.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZr2Cr
_chemical_formula_sum   'Mg1 Zr2 Cr1'
_cell_volume   78.23
_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  0.0  0.0  0.75  1.0
  Zr  Zr2  1  0.66  0.0  0.0  1.0
  Zr  Zr3  1  0.0  0.0  0.94  1.0
  Cr  Cr0  1  0.66  0.0  0.95  1.0

data_MgZr2Cr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   2.93
_cell_length_c   9.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZr2Cr
_chemical_formula_sum   'Mg1 Zr2 Cr1'
_cell_volume   78.23
_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  0.75  1.0
  Zr  Zr1  1  0.0  0.0  0.94  1.0
  Zr  Zr2  1  0.66  0.0  0.0  1.0
  Cr  Cr3  1  0.66  0.0  0.95  1.0

Mg Zr Zr Cr