data_[Zr1Mn2As1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Mn  1.5500  1.4000  0.6483
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [3.2931]
_cell_length_b [4.0694]
_cell_length_c [4.8217]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3709]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [ZrMn2As]
_chemical_formula_sum '[Zr1 Mn2 As1]'
_cell_volume [62.5939]
_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
[
  Zr  Zr0  1  0.5134  0.0000  0.5437  1
  Mn  Mn1  1  0.1223  0.0000  0.0372  1
  Mn  Mn2  1  0.7697  0.5000  0.1685  1
  As  As3  1  0.0946  0.5000  0.7505  1
]