data_[Mg1Zr1Mo2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Zr  1.3300  1.5500  0.8600
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [2.8557]
_cell_length_b [4.4930]
_cell_length_c [5.8623]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2034]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [MgZrMo2]
_chemical_formula_sum '[Mg1 Zr1 Mo2]'
_cell_volume [73.2292]
_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  0.2091  0.5000  0.7657  1
  Zr  Zr1  1  0.5137  0.0000  0.4857  1
  Mo  Mo2  1  0.8019  0.5000  0.2250  1
  Mo  Mo3  1  0.9753  0.0000  0.0236  1
]