data_[Nd1Mn2As3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Mn  1.5500  1.4000  0.6483
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.9571]
_cell_length_b [3.9571]
_cell_length_c [20.2358]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [NdMn2As3]
_chemical_formula_sum '[Nd1 Mn2 As3]'
_cell_volume [316.8723]
_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
[
  Nd  Nd0  1  0.5000  0.5000  0.4153  1
  Mn  Mn1  2  0.0000  0.5000  0.5555  1
  As  As2  1  0.0000  0.0000  0.3633  1
  As  As3  1  0.0000  0.0000  0.4886  1
  As  As4  1  0.5000  0.5000  0.6220  1
]