data_[Ba1Mo2As1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Mo  2.1600  1.4500  0.7750
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [3.4442]
_cell_length_b [4.0937]
_cell_length_c [6.9144]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.8844]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [BaMo2As]
_chemical_formula_sum '[Ba1 Mo2 As1]'
_cell_volume [96.0438]
_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
[
  Ba  Ba0  1  0.2393  0.5000  0.7063  1
  Mo  Mo1  1  0.0491  0.0000  0.1585  1
  Mo  Mo2  1  0.5639  0.5000  0.1974  1
  As  As3  1  0.6477  0.0000  0.4377  1
]