data_[Ca2Mn2As4H12O20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Mn  1.5500  1.4000  0.6483
  As  2.1800  1.1500  0.6600
  H  2.2000  0.2500  0.0000
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8498]
_cell_length_b [7.4447]
_cell_length_c [8.2278]
_cell_angle_alpha [84.3416]
_cell_angle_beta [81.5782]
_cell_angle_gamma [82.9765]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaMnAs2(H3O5)2]
_chemical_formula_sum '[Ca2 Mn2 As4 H12 O20]'
_cell_volume [410.5399]
_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
[
  Ca  Ca0  2  0.1254  0.8828  0.1724  1
  Mn  Mn1  2  0.3359  0.1581  0.4206  1
  As  As2  2  0.1634  0.7633  0.5863  1
  As  As3  2  0.3689  0.1356  0.8238  1
  H  H4  2  0.1444  0.5946  0.9433  1
  H  H5  2  0.2256  0.5109  0.1061  1
  H  H6  2  0.2463  0.4522  0.6915  1
  H  H7  2  0.2936  0.5209  0.3400  1
  H  H8  2  0.4300  0.2218  0.0625  1
  H  H9  2  0.4881  0.5690  0.7412  1
  O  O10  2  0.0598  0.1295  0.3390  1
  O  O11  2  0.1321  0.6087  0.0627  1
  O  O12  2  0.1532  0.6796  0.4037  1
  O  O13  2  0.1758  0.0252  0.9134  1
  O  O14  2  0.2287  0.5855  0.7323  1
  O  O15  2  0.3102  0.2723  0.6540  1
  O  O16  2  0.3437  0.9047  0.5740  1
  O  O17  2  0.3692  0.4125  0.2813  1
  O  O18  2  0.4172  0.0091  0.2002  1
  O  O19  2  0.4240  0.2930  0.9539  1
]