data_[Fe2Mo1As1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Mo  2.1600  1.4500  0.7750
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.0497]
_cell_length_b [3.0497]
_cell_length_c [5.7762]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Fe2MoAs]
_chemical_formula_sum '[Fe2 Mo1 As1]'
_cell_volume [53.7224]
_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
[
  Fe  Fe0  1  0.0000  0.0000  0.0041  1
  Fe  Fe1  1  0.5000  0.5000  0.2277  1
  Mo  Mo2  1  0.0000  0.0000  0.4936  1
  As  As3  1  0.5000  0.5000  0.7746  1
]