data_[Lu2Mg6As6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Lu  1.2700  1.7500  1.0010
  Mg  1.3100  1.5000  0.8600
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [4.4814]
_cell_length_b [22.1001]
_cell_length_c [8.2150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Lu(MgAs)3]
_chemical_formula_sum '[Lu2 Mg6 As6]'
_cell_volume [813.6106]
_cell_formula_units_Z [2]
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
[
  Lu  Lu0  2  0.0000  0.5084  0.7952  1
  Mg  Mg1  2  0.0000  0.3394  0.4525  1
  Mg  Mg2  2  0.0000  0.5909  0.1221  1
  Mg  Mg3  2  0.0000  0.6208  0.4894  1
  As  As4  2  0.0000  0.3676  0.7810  1
  As  As5  2  0.0000  0.4981  0.4734  1
  As  As6  2  0.0000  0.6409  0.8128  1
]