data_[Zr4Mo2C2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Mo  2.1600  1.4500  0.7750
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [3.1266]
_cell_length_b [4.7800]
_cell_length_c [9.0031]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Zr2MoC]
_chemical_formula_sum '[Zr4 Mo2 C2]'
_cell_volume [134.5532]
_cell_formula_units_Z [2]
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
[
  Zr  Zr0  2  0.0000  0.0000  0.0018  1
  Zr  Zr1  2  0.5000  0.0000  0.3267  1
  Mo  Mo2  2  0.5000  0.0000  0.6637  1
  C  C3  2  0.0000  0.0000  0.5078  1
]