data_[Mn1B4Mo3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  B  2.0400  0.8500  0.4100
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.4748]
_cell_length_b [3.0595]
_cell_length_c [6.2579]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.4669]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [MnB4Mo3]
_chemical_formula_sum '[Mn1 B4 Mo3]'
_cell_volume [80.2669]
_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
[
  Mn  Mn0  1  0.7261  0.5000  0.9330  1.0
  B  B1  1  0.1097  0.5000  0.7826  1.0
  B  B2  1  0.1198  0.5000  0.2755  1.0
  B  B3  1  0.8682  0.0000  0.7270  1.0
  B  B4  1  0.8777  0.0000  0.2090  1.0
  Mo  Mo5  1  0.2927  0.0000  0.5790  1.0
  Mo  Mo6  1  0.2944  0.0000  0.0677  1.0
  Mo  Mo7  1  0.7115  0.5000  0.4263  1.0
]