data_[Th4Mo4As4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Mo  2.1600  1.4500  0.7750
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.8357]
_cell_length_b [5.7556]
_cell_length_c [8.6275]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.1135]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ThMoAs]
_chemical_formula_sum '[Th4 Mo4 As4]'
_cell_volume [288.1302]
_cell_formula_units_Z [4]
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
[
  Th  Th0  4  0.2148  0.5000  0.7941  1
  Mo  Mo1  4  0.1945  0.0000  0.5503  1
  As  As2  4  0.2253  0.0000  0.8531  1
]